기본 정보
- 표준 SMILES
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O- InChIKey
CAHKINHBCWCHCF-JTQLQIEISA-N- 분자식
- C11H13NO4
- 평균 분자량
- 223.22 g/mol
- 단동위원소 질량
- 223.0844579
개요
N-acetyl-L-tyrosine is an N-acetyltyrosine in which the chiral centre has L configuration. It has a role as a biomarker, an EC 2.1.1.4 (acetylserotonin O-methyltransferase) inhibitor and a human urinary metabolite. It is a N-acetyltyrosine and a N-acyl-L-tyrosine. It is a conjugate acid of a N-acetyl-L-tyrosinate.
이름 및 식별자
- 우선 이름
- N-Acetyl-L-tyrosine
- IUPAC
- (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoic acid
- 현지명
- 아세틸타이로신
- 영어명
- N-Acetyl-L-tyrosine
- 분자식
- C11H13NO4
- 분자량
- 223.23
이름 및 동의어
N-Acetyl-L-tyrosineN-AcetyltyrosineAcetyl tyrosineL-Tyrosine, N-acetyl-L-Tyrosine, acetyl-DTXSID7046045N-Acetyltyrosine (VAN)UNII-DA8G610ZO5L-N-acetyl-TyrosineTANOGEN HBTYR-EXCELACETYL L-TYROSINE
이름 더 보기
아세틸타이로신AC-TYR-OHACETYL-L-TYROSINEACETYLTYROSINEN-ACEYL-L-TYROSINEn-acetyl-l-tyrosin-tyrosineN-Acetyl-Thiazolidine-4-carboxylic acid amino acidN-Ac-TyrN-AC-L-TYR
EINECS 208-671-3NSC 10853Tyrosine, N-acetyl-, L-L-TYROSINE, N-ACETYLDTXCID5026045N-ACETYL-L-TYROSINE [USP-RS]N-ACETYLTYROSINE [EP MONOGRAPH](2S)-2-(acetylamino)-3-(4-hydroxyphenyl)propanoic acid
데이터베이스 식별자
- CAS
537-55-3- PubChem CID
- 68310
- DTXSID
DTXSID7046045- ChEMBL
CHEMBL65543- ChEBI
CHEBI:21563- UNII
- DA8G610ZO5
- EC Number
- 208-671-3
- Nikkaji
- J62.819K
물성
구조 계산 물성
- XLogP
- -0.2
- 극성 표면적
- 86.6 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 16
- 형식 전하
- 0
- 복잡도
- 259
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
Cosmetics
Cosmetic ingredients (Acetyl Tyrosine) -> CIR (Cosmetic Ingredient Review)
Tanning
LogP1.320
Solubility297 mg/mL
Boiling Point530.00 to 533.00 °C. @ 760.00 mm Hg
Melting Point
149-152
149 - 152 °C
Physical DescriptionSolid
Collision Cross Section154.5 Ų [M+Na]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
물리화학적 성질
- 녹는점
- 149 · 149-152 °C(lit.)
- 끓는 점
- 364.51 °C · 364.51°C (rough estimate)
- 밀도
- 1.2446 · 1.2446 (rough estimate)
- 굴절률
- 1.496 · 1.4960 (estimate)
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 2 O: · H2O: 용해성25mg/mL
- 물리적 상태
- 수정 같은
- 산도 계수 (pKa)
- 3.15 · 3.15±0.10(Predicted)
- 색상
- 흰색에서 황백색까지
- 수용성
- 물(25 mg/ml) 및 에탄올에 용해됩니다.
- BRN
- 2697172 · 2697172
- 안정성
- 안정적인. 강한 산화제와 호환되지 않습니다.
- 주요 응용
- 의약품(소분자)
- 화장품 원료 기능
- 피부 컨디셔닝태닝
- InChI
- 1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
- InChIKey
- CAHKINHBCWCHCF-JTQLQIEISA-N
- SMILES
- CC(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
- LogP
- 1.32 · 1.320
- NIST
- N-acetyl-Tyr(537-55-3)
- EPA
- N-Acetyl-L-tyrosine (537-55-3)
화학적 성질
N-Acetyl-L-Tyrosine is a white crystalline powder that is an acetyl derivative of the amino acid, L-tyrosine. It is freely soluble in water compared to L-tyrosine and is commonly used as a parenteral nutrition supplement. N-Acetyl-L-tyrosine , a stable and more soluble form of tyrosine , has been incorporated in some currently available commercial parenteral amino acid formulations such as TrophAmine and Aminosyn-II.
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 15.5% (61 of 394) of reports.
Danger
H318 (84.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)
Aggregated GHS information provided per 394 reports by companies from 4 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: L-Tyrosine, N-acetyl-
L-Tyrosine, N-acetyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazard Classes and CategoriesEye Dam. 1 (84.3%)
독성 정보
Toxicity Summary
The panel concluded that the 115 amino acid alkyl amides listed below are safe in the present practices of use and concentration in cosmetics, when formulated to be non-irritating...Acetyl Tyrosine
Safe for use in cosmetics, with qualifications
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- HS 번호
- 29242995
- risk_code
- 41-36/37/38
- hazard_code
- Xi
- safety_code
- 26-39-36
- F 고인화성물질
- 10
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
PharmacodynamicsN-acetyltyrosine is used as a high solubility precursor to [DB00135] used due to [DB00135]'s poor solubility. It is deacetylated to form [DB00135].
Mechanism of ActionUsed as a source of [DB00135]. See [DB00135] for more information on its role and pharmacology.
Absorption, Distribution and Excretion
N-acetyltyrosine is eliminated in the urine. The extent of urinary elimination versus utilization in the tissues appears to be related to the rapidity of infusion. When infused slowly in standard doses as in the clinical setting, about 35% is excreted unchanged in the urine. When larger doses are infused rapidly, much higher amounts are excreted reaching values up to 56%. In rat studies it was found that of the drug eliminated in the urine about 74% is present as unchanged N-acetyltyrosine and 23% is present as tyrosine.
Cellular LocationsCytoplasm
용도 및 제조
UsesCIR ingredient: Acetyl Tyrosine
Use ClassificationCosmetics -> Tanning
General Manufacturing InformationL-Tyrosine, N-acetyl-: ACTIVE
응용 분야
용도N-Acetyl-L-tyrosine is involved in catecholamine production. It can be used as a cell culture media component in the commercial biomanufacture of therapeutic recombinant proteins and monoclonal antibodies.
상·하류 제품 정보
상류 원료
공급사50 곳
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추가 설명
정의ChEBI: N-acetyl-L-tyrosine is an N-acetyltyrosine in which the chiral centre has L configuration. It has a role as an EC 2.1.1.4 (acetylserotonin O-methyltransferase) inhibitor, a biomarker and a human urinary metabolite. It is a N-acyl-L-tyrosine and a N-acetyltyrosine. It is a conjugate acid of a N-acetyl-L-tyrosinate.
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