4-(아미노카르보닐)-N-[(1,1-디메틸에톡시)카르보닐]-2,6-디메틸-L-페닐알라닌
N-(tert-Butoxycarbonyl)-4-carbamoyl-2,6-dimethyl-L-phenylalanine
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기본 정보
- CAS
623950-02-7- 표준 SMILES
Cc1cc(C(N)=O)cc(C)c1C[C@H](NC(=O)OC(C)(C)C)C(=O)O- InChIKey
ZLUHLTMMROGKKD-ZDUSSCGKSA-N- 분자식
- C17H24N2O5
- 평균 분자량
- 336.4 g/mol
- 단동위원소 질량
- 336.16852187
이름 및 식별자
- 우선 이름
- N-(tert-Butoxycarbonyl)-4-carbamoyl-2,6-dimethyl-L-phenylalanine
- IUPAC
- (2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
- 현지명
- 4-(아미노카르보닐)-N-[(1,1-디메틸에톡시)카르보닐]-2,6-디메틸-L-페닐알라닌
- 영어명
- 4-(Aminocarbonyl)-N-[(1,1-dimethylethoxy)carbonyl]-2,6-dimethyl-L-phenylalanine
- 분자식
- C17H24N2O5
- 분자량
- 336.38
이름 및 동의어
623950-02-7DTXSID80474381N-(tert-Butoxycarbonyl)-4-carbamoyl-2,6-dimethyl-L-phenylalanineRefChem:362922DTXCID20425195(S)-2-((tert-Butoxycarbonyl)amino)-3-(4-carbamoyl-2,6-dimethylphenyl)propanoic acid(S)-2-(tert-butoxycarbonylamino)-3-(4-carbamoyl-2,6-dimethylphenyl)propanoic acidMFCD205283684-(Aminocarbonyl)-N-[(1,1-dimethylethoxy)carbonyl]-2,6-dimethyl-L-phenylalanine(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acidC17H24N2O5(S)-2-(Boc-Amino)-3-(4-carbamoyl-2,6-dimethylphenyl)propanoic acid
이름 더 보기
4-(아미노카르보닐)-N-[(1,1-디메틸에톡시)카르보닐]-2,6-디메틸-L-페닐알라닌EOS-61912Eluxadoline int1Eluxadoline Intermediate 2L-Phenylalanine propionic acid4-(aminocarbonyl)-N-[(1,1-dimethylethoxy)4'-Carbamoyl N-Boc-2',6'-dimethyl-L-Phenylalanine(S)Boc-2,6-dimethyl-4-carboxamido-L-phenylalanine4-(Aminocarbonyl)-N-Boc-2,6-dimethyl-L-phenylalanine4-(Aminocarbonyl)-N-[(1,1-dimethylethoxy)carbonyl]-2,6-dimet...
(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-carbamoyl-2,6-dimethylphenyl)propanoic acidZLUHLTMMROGKKD-ZDUSSCGKSA-NSCHEMBL1055857CS-M3118SC1127AKOS015838057DS-6527AC-31823
데이터베이스 식별자
- CAS
623950-02-7- PubChem CID
- 11847987
- DTXSID
DTXSID80474381- EC Number
- 633-600-1
- Nikkaji
- J2.190.332I
물성
구조 계산 물성보충 중
- XLogP
- 2.1
- 극성 표면적
- 119 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 24
- 형식 전하
- 0
- 복잡도
- 474
물리화학적 성질
- 녹는점
- 210 ℃ · >210℃
- 끓는 점
- 497.1 · 497.1±45.0 °C(Predicted)
- 밀도
- 1.201 · 1.201
- 저장 조건
- 2 · 2-8°C
- 산도 계수 (pKa)
- 3.88 · 3.88±0.17(Predicted)
- 물리적 상태
- Solid
- 색상
- White to off-white
- InChI
- InChI=1S/C17H24N2O5/c1-9-6-11(14(18)20)7-10(2)12(9)8-13(15(21)22)19-16(23)24-17(3,4)5/h6-7,13H,8H2,1-5H3,(H2,18,20)(H,19,23)(H,21,22)/t13-/m0/s1
- InChIKey
- ZLUHLTMMROGKKD-ZDUSSCGKSA-N
- SMILES
- C(O)(=O)[C@H](CC1=C(C)C=C(C(N)=O)C=C1C)NC(OC(C)(C)C)=O
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.
Danger
H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]
P260, P261, P262, P264, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P316, P320, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 3 (50%)
안전 데이터
- 신호 어
- Warning
- 유해·위험 문구
- 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H302
화학 및 산업
응용 분야
개요4-(Aminocarbonyl)-N-[(1,1-dimethylethoxy)carbonyl]-2,6-dimethyl-L-phenylalanine is a phenylalanine derivative. It is mainly used as a pharmaceutical intermediate component in the preparation of opioid modulators and eluxadoline.
용도4-(Aminocarbonyl)-N-[(1,1-dimethylethoxy)carbonyl]-2,6-dimethyl-L-phenylalanine is an intermediate used to prepare potential Dual delta-opioid antagonist/μ-opioid agonist used in the treatment of diarrhea. Irritable bowel syndrome.
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