N-(2-acetamido-2,3-dideoxyglucopyranos-3-yl)glycyl-alanyl-isoglutamine methyl ester

HCID 147137CAS 107910-43-0
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
COC(=O)CC[C@H](NC(=O)[C@H](C)NC(=O)CN[C@@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C(N)=O
InChIKey
GGNLKZKIBWFDJT-OZOZQFGVSA-N
분자식
C19H33N5O10
평균 분자량
491.5 g/mol
단동위원소 질량
491.22274226

개요

structure given in first source

이름 및 식별자

우선 이름
N-(2-acetamido-2,3-dideoxyglucopyranos-3-yl)glycyl-alanyl-isoglutamine methyl ester
IUPAC
methyl (4S)-4-[[(2S)-2-[[2-[[(3R,4S,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]acetyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate
영어명
methyl (4S)-4-[[(2S)-2-[[2-[[(3R,4S,5S,6R)-3-acetamido-2,5-dihydroxy-6 -(hydroxymethyl)oxan-4-yl]amino]acetyl]amino]propanoyl]amino]-4-carbam oyl-butanoate
분자식
C19H33N5O10
분자량
491.49

이름 및 동의어

107910-43-0N-(2-Acetamido-2,3-dideoxyglucopyranos-3-yl)glycyl-alanyl-isoglutamine methyl esterRefChem:161628Adggaimmethyl (4S)-4-[[(2S)-2-[[2-[[(3R,4S,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]acetyl]amino]propanoyl]amino]-5-amino-5-oxopentanoateDTXSID90910583methyl (4S)-4-[[(2S)-2-[[2-[[(3R,4S,5S,6R)-3-acetamido-2,5-dihydroxy-6 -(hydroxymethyl)oxan-4-yl]ami2,3-Dideoxy-2-[(1-hydroxyethylidene)amino]-3-[(2-hydroxy-2-{[(2S)-1-hydroxy-1-{[(2S)-1-hydroxy-1-imino-5-methoxy-5-oxopentan-2-yl]imino}propan-2-yl]imino}ethyl)amino]-D-allopyranose2,3-Dideoxy-2-[(1-hydroxyethylidene)amino]-3-{[2-hydroxy-2-({1-hydroxy-1-[(1-hydroxy-1-imino-5-methoxy-5-oxopentan-2-yl)imino]propan-2-yl}imino)ethyl]amino}hexopyranoseD-α-Glutamine, N2-[N-(N-acetyl-3-amino-3-deoxynormuramoyl)-L-alanyl]-, methyl ester (9CI)methyl (4S)-4-[[(2S)-2-[[2-[[(3R,4S,5S,6R)-3-acetamido-2,5-dihydroxy-6 -(hydroxymethyl)oxan-4-yl]amino]acetyl]amino]propanoyl]amino]-4-carbam oyl-butanoate

데이터베이스 식별자

CAS
107910-43-0
PubChem CID
147137
DTXSID
DTXSID90910583

물성

구조 계산 물성

XLogP
-4.1
극성 표면적
239 Ų
수소 결합 공여자 수
8
수소 결합 수용자 수
11
회전 가능 결합 수
13
무거운 원자 수
34

물리화학적 성질

끓는 점
994.017 · 994.017±65.00 °C(Press: 760.00 Torr)(predicted)
밀도
1.346 · 1.346±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
산도 계수 (pKa)
13.428 · 13.428±0.20(predicted)

화학 및 산업

공급사1 곳

HONEST JOY HOLDINGS LIMITED[email protected]

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