기본 정보
- CAS
77674-99-8- 표준 SMILES
CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](O)[C@@H](N)CC(=O)O)[C@@H]1Cc2cccc(O)c2C(=O)O1- InChIKey
LOXFXXGTOVWWQV-YKRRISCLSA-N- 분자식
- C20H28N2O8
- 평균 분자량
- 424.4 g/mol
- 단동위원소 질량
- 424.18456586
개요
AI-77-B is an organonitrogen compound and an organooxygen compound. It is functionally related to a beta-amino acid.
이름 및 식별자
- 우선 이름
- AI-77-B
- IUPAC
- (3S,4S,5S)-3-amino-4,5-dihydroxy-6-[[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]amino]-6-oxohexanoic acid
- 영어명
- AI 77B
- 분자식
- C20H28N2O8
- 분자량
- 424.44
이름 및 동의어
AI-77-B(3S,4S,5S)-3-amino-4,5-dihydroxy-6-[[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]amino]-6-oxohexanoic acid(3S,4S,5S)-3-amino-4,5-dihydroxy-6-(((1S)-1-((3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl)amino)-6-oxohexanoic acidRefChem:107624877674-99-8AI 77B(3S,4S,5S)-3-amino-4,5-dihydroxy-6-(((S)-1-((S)-8-hydroxy-1-oxoisochroman-3-yl)-3-methylbutyl)amino)-6-oxohexanoic acid6-((1-(3,4-dihydro-8-hydroxy-1-oxo-1H-2-benzopyran-3-yl)-3-methylbutyl)amino)-4,5-dihydroxy-6-oxo-3-ammoniohexanoateBRN 4338357CHEMBL28447orb1986590SCHEMBL3074791
이름 더 보기
(3S,4S,5S)-3-Amino-4,5-dihydroxy-6-oxo-6-[[(S)-1-[(S)-3,4-dihydro-8-hydroxy-1-oxo-1H-2-benzopyran-3-yl]-3-methylbutyl]amino]hexanoic acidD-ribo-Hexonic acid, 3-amino-2,3,6-trideoxy-6-[[(1S)-1-[(3S)-3,4-dihydro-8-hydroxy-1-oxo-1H-2-benzopyran-3-yl]-3-methylbutyl]amino]-6-oxo-(3S,4S,5S)-3-Amino-4,5-dihydroxy-6-oxo-6-[[(1S)-1-[(3S)-1-oxo-8-hydroxy-3,4-dihydro-1H-2-benzopyran-3-yl]-3-methylbutyl]amino]hexanoic acid
물성
구조 계산 물성
- XLogP
- -1.8
- 극성 표면적
- 179 Ų
- 수소 결합 공여자 수
- 6
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 628
물리화학적 성질
- 녹는점
- 137 · 137-138 °C
- 끓는 점
- 830.3 · 830.3±65.0 °C(Predicted)
- 밀도
- 1.381 · 1.381±0.06 g/cm3(Predicted)
- 용해도
- DMSO: solubleMethanol: soluble
- 산도 계수 (pKa)
- 3.48 · 3.48±0.10(Predicted)
화학 및 산업
공급사4 곳
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上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
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