기본 정보
- CAS
52668-03-8- 표준 SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CSCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C- InChIKey
BYWIJKHLRLGPGA-ACRCOBMYSA-N- 분자식
- C37H47N3O7S
- 평균 분자량
- 677.9 g/mol
- 단동위원소 질량
- 677.31347202
개요
carboxyl-protected form of the N-terminal tripeptide of oxytocin
이름 및 식별자
- 우선 이름
- (Phenylmethoxy)carbonylcysteinyl(phenylmethyl)-tyrosyl-isoleucine tert-butyl ester
- IUPAC
- tert-butyl (2S,3S)-2-[[(2S)-2-[[(2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoate
- 현지명
- (페닐메톡시)카르보닐시스테이닐(페닐메틸)-티로실-이소류신tert-부틸에스테르
- 영어명
- (phenylmethoxy)carbonylcysteinyl(phenylmethyl)-tyrosyl-isoleucine tert-butyl ester
- 분자식
- C37H47N3O7S
- 분자량
- 677.85
이름 및 동의어
Bz-Cti-otbuZ-Cys(bzl)-tyr-ile-otbu52668-03-8(Phenylmethoxy)carbonylcysteinyl(phenylmethyl)-tyrosyl-isoleucine tert-butyl esterRefChem:70201L-Isoleucine, N-(N-(N-((phenylmethoxy)carbonyl)-S-(phenylmethyl)-L-cysteinyl)-L-tyrosyl)-, 1,1-dimethylethyl esterDTXSID90967097(2R)-2-{[(Benzyloxy)(hydroxy)methylidene]amino}-3-(benzylsulfanyl)-N-[(2S)-1-{[(2S,3S)-1-tert-butoxy-3-methyl-1-oxopentan-2-yl]imino}-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]propanimidic acid2-{[(Benzyloxy)(hydroxy)methylidene]amino}-3-(benzylsulfanyl)-N-{1-[(1-tert-butoxy-3-methyl-1-oxopentan-2-yl)imino]-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl}propanimidic acid(페닐메톡시)카르보닐시스테이닐(페닐메틸)-티로실-이소류신tert-부틸에스테르L-Isoleucine, N-[N-[N-[(phenylmethoxy)carbonyl]-S-(phenylmethyl)-L-cysteinyl]-L-tyrosyl]-, 1,1-dimethylethyl ester (9CI)
데이터베이스 식별자
- CAS
52668-03-8- PubChem CID
- 6452691
물성
구조 계산 물성
- XLogP
- 6.6
- 극성 표면적
- 168 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 19
- 무거운 원자 수
- 48
- 형식 전하
- 0
- 복잡도
- 1,000
물리화학적 성질
- 끓는 점
- 879.433 · 879.433±65.00 °C(Press: 760.00 Torr)(predicted)
- 밀도
- 1.198 · 1.198±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 산도 계수 (pKa)
- 9.822 · 9.822±0.15(predicted)
관련 반응
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