N-(2-(Mercaptomethyl)-3-Phenylbutanoyl)-L-Alanine
Basic information
- CAS
155895-89-9- Standard SMILES
C[C@H](NC(=O)[C@@H](CS)[C@@H](C)c1ccccc1)C(=O)O- InChIKey
ABBSOQIXYPZCKO-NHCYSSNCSA-N- Molecular formula
- C14H19NO3S
- Average molar mass
- 281.37 g/mol
- Monoisotopic mass
- 281.10856447
Overview
structure given in first source
Names & identifiers
- Preferred name
- N-(2-(Mercaptomethyl)-3-Phenylbutanoyl)-L-Alanine
- IUPAC
- (2S)-2-[[(2S,3R)-3-phenyl-2-(sulfanylmethyl)butanoyl]amino]propanoic acid
- English name
- N-(2-(mercaptomethyl)-3-phenylbutanoyl)-L-alanine
- Molecular formula
- C14H19NO3S
- Molecular weight
- 281.37
Names & synonyms
155895-89-9N-(2-(Mercaptomethyl)-3-phenylbutanoyl)-L-alanineNPZ6DEL9XZs21402S 21402-1RefChem:161620S-21402-1S 21402RB-105RB 105S-21402Mixanpril active metabolite
Show more names
emulsifier is a lark
(2S)-2-[[(2S,3R)-3-phenyl-2-(sulfanylmethyl)butanoyl]amino]propanoic acidSCHEMBL29384844DTXSID50935313(S-(R*,S*))-N-(2-(Mercaptomethyl)-1-oxo-3-phenylbutyl)-L-alanineL-Alanine, N-[(2S,3R)-2-(mercaptomethyl)-1-oxo-3-phenylbutyl]-(2S)-2-[(2S,3R)-3-PHENYL-2-(SULFANYLMETHYL)BUTANAMIDO]PROPANOIC ACIDN-[1-Hydroxy-3-phenyl-2-(sulfanylmethyl)butylidene]alanineL-Alanine, N-(2-(mercaptomethyl)-1-oxo-3-phenylbutyl)-, (S-(R*,S*))-
Database identifiers
- CAS
155895-89-9- PubChem CID
- 5487537
- DTXSID
DTXSID50935313- UNII
- NPZ6DEL9XZ
- Nikkaji
- J588.289C
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 67.4 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 316
Physicochemical properties
- Boiling point
- 513 · 513.0±50.0 °C(Predicted)
- Density
- 1.185 · 1.185±0.06 g/cm3(Predicted)
- pka
- 3.53 · 3.53±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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