Phenylacetylglutamine

HCID 92258

기본 정보

CAS: 28047-15-6
표준 SMILES: NC(=O)CC[C@H](NC(=O)Cc1ccccc1)C(=O)O
InChIKey: JFLIEFSWGNOPJJ-JTQLQIEISA-N
분자식: C13H16N2O4
평균 분자량: 264.28 g/mol
단동위원소 질량: 264.111007

개요

N(2)-phenylacetyl-L-glutamine is an a N2-phenylacetylglutamine having L-configuration. It has a role as a human metabolite. It is a conjugate acid of a N(2)-phenylacetyl-L-glutaminate.

이름 및 식별자

우선 이름: Phenylacetylglutamine
IUPAC: (2S)-5-amino-5-oxo-2-[(2-phenylacetyl)amino]pentanoic acid
영어명: Phenylac-Gln-OH
분자식: C13H16N2O4
분자량: 264.28

이름 및 동의어

Phenylacetylglutamine28047-15-6Phenylacetyl-L-glutamineL-Glutamine, N2-(phenylacetyl)-92358I79RG(2S)-5-amino-5-oxo-2-[(2-phenylacetyl)amino]pentanoic acidDTXSID90182324NSC-203800ASTUGENAL COMPONENT PHENYLACETYLGLUTAMINEANTINEOPLASTON AS2-1 COMPONENT PHENYLACETYLGLUTAMINEANTINEOPLASTON AS 2-1 COMPONENT PHENYLACETYLGLUTAMINE(2S)-5-amino-5-oxo-2-((2-phenylacetyl)amino)pentanoic acid

이름 더 보기

4-Hydroxyphenylacetylglutamine2-[[2-(4-hydroxyphenyl)acetyl]amino]pentanedioic acidNSC 203800BRN 2873811Na-L-glutaMinePA-L-Glutamine

RefChem:861691DTXCID00104815PHENYLAC-GLN-OHPhenylacetyl L-Glutamine(S)-5-Amino-5-oxo-2-(2-phenylacetamido)pentanoic acidalpha-N-Phenylacetyl-L-glutamineN2-(2-Phenylacetyl)-L-glutamineL-N(sup 2)-(Phenylacetyl)glutamine

데이터베이스 식별자

CAS: 28047-15-6

물성

구조 계산 물성

XLogP: 0
극성 표면적: 109 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 4
회전 가능 결합 수: 7
무거운 원자 수: 19
형식 전하: 0
복잡도: 338

실험 및 물리화학적 성질

Physical DescriptionSolid

Collision Cross Section · 3건

171.25 Å² [M+Na]+ [CCS Type: DT; Method: stepped-field]

158.7 Å² [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

159.9 Å² [M+H]+

물리화학적 성질

녹는점: 85 · 85-87C
끓는 점: 655.5 · 655.5±55.0 °C(Predicted)
밀도: 1.279 · 1.279
저장 조건: 2 · Sealed in dry,2-8°C
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 3.4 · 3.40±0.10(Predicted)
색상: 흰색에서 황백색까지
생물학적 소스: synthetic
InChI: InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1
InChIKey: JFLIEFSWGNOPJJ-JTQLQIEISA-N
SMILES: C(O)(=O)[C@H](CCC(N)=O)NC(CC1=CC=CC=C1)=O

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory.

안전 데이터

wgk: WGK 3
HS 번호: 2924190090
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

Tissue LocationsPlacenta

Cellular LocationsCytoplasm

Metabolite PathwaysPhenylalanine metabolism

응용 분야

용도PHENYLAC-GLN-OH is used as biomarker for metabolic age.

공급사100 곳

郑州阿尔法化工有限公司+86-18530059196 · [email protected]

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

陕西缔都新材料有限公司81124267 17392282731 · [email protected]

湖北万得化工有限公司15377098680 15377098680 · [email protected]

盐城通铭生物科技有限公司15195160625 · [email protected]

화합물 노트

불러오는 중…

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 28047-15-6
표준 SMILES: NC(=O)CC[C@H](NC(=O)Cc1ccccc1)C(=O)O
InChIKey: JFLIEFSWGNOPJJ-JTQLQIEISA-N
분자식: C13H16N2O4
평균 분자량: 264.28 g/mol
단동위원소 질량: 264.111007

개요

N(2)-phenylacetyl-L-glutamine is an a N2-phenylacetylglutamine having L-configuration. It has a role as a human metabolite. It is a conjugate acid of a N(2)-phenylacetyl-L-glutaminate.