L-Valine, N-(N-(4-hydroxy-6-(4-hydroxyphenyl)-1-oxo-5-((N-(N-L-seryl-L-alanyl)-L-alanyl)amino)hexyl)-L-valyl)-, methyl ester, (S-(R*,R*))-
Basic information
- CAS
126380-77-6- Standard SMILES
COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@H](O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(C)C)C(C)C- InChIKey
KBNZUJBRBPWPAS-PJFHMAGRSA-N- Molecular formula
- C32H52N6O10
- Average molar mass
- 680.8 g/mol
- Monoisotopic mass
- 680.37449188
Names & identifiers
- Preferred name
- L-Valine, N-(N-(4-hydroxy-6-(4-hydroxyphenyl)-1-oxo-5-((N-(N-L-seryl-L-alanyl)-L-alanyl)amino)hexyl)-L-valyl)-, methyl ester, (S-(R*,R*))-
- IUPAC
- methyl (2S)-2-[[(2S)-2-[[(4S,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-hydroxy-6-(4-hydroxyphenyl)hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
Names & synonyms
SAA-III-VV-OMe126380-77-6L-Valine, N-(N-(4-hydroxy-6-(4-hydroxyphenyl)-1-oxo-5-((N-(N-L-seryl-L-alanyl)-L-alanyl)amino)hexyl)-L-valyl)-, methyl ester, (S-(R*,R*))-L-Valine, N-[N-[4-hydroxy-6-(4-hydroxyphenyl)-1-oxo-5-[[N-(N-L-seryl-L-alanyl)-L-alanyl]amino]hexyl]-L-valyl]-, methyl ester, [S-(R*,R*)]-DTXSID70155172L-Seryl-L-alanyl-N-[(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)-6-{[(2S)-1-{[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino}-3-methyl-1-oxobutan-2-yl]amino}-6-oxohexan-2-yl]-L-alaninamidemethyl (2S)-2-[[(2S)-2-[[(4S,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-hydroxy-6-(4-hydroxyphenyl)hexanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoate
Database identifiers
- CAS
126380-77-6- PubChem CID
- 451631
- DTXSID
DTXSID70155172
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 259 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 20
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 1,080
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Compound notes
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