(2S,3S)-2-Hydroxy-3-(1-methylethyl)butanedioic acid
Basic information
- CAS
921-28-8- Standard SMILES
CC(C)[C@H](C(=O)O)[C@H](O)C(=O)O- InChIKey
RNQHMTFBUSSBJQ-WHFBIAKZSA-N- Molecular formula
- C7H12O5
- Average molar mass
- 176.17 g/mol
- Monoisotopic mass
- 176.06847348
Overview
RN given refers to (threo-(D)-isomer)
Names & identifiers
- Preferred name
- (2S,3S)-2-Hydroxy-3-(1-methylethyl)butanedioic acid
- IUPAC
- (2S,3S)-2-hydroxy-3-propan-2-ylbutanedioic acid
- English name
- beta-isopropylmalate
- Molecular weight
- 0
Names & synonyms
beta-isopropylmalate921-28-8DTXSID60238862RefChem:905897DTXCID10161353(2S,3S)-2-Hydroxy-3-(1-methylethyl)butanedioic acidbutanedioic acid, 2-hydroxy-3-(1-methylethyl)-, (S-(R*,R*))-(2S,3S)-2-HYDROXY-3-(PROPAN-2-YL)BUTANEDIOIC ACIDbutanedioic acid, 2-hydroxy-3-(1-methylethyl)-, (2S,3S)-UNII-29405QVM5WSCHEMBL3137028Malic acid, 3-isopropyl-, threo-
Show more names
NS00068432Q2709509744E1673F-8C21-454E-BC91-6239F5027BBBButanedioic acid, 2-hydroxy-3-(1-methylethyl)-, (S-(R*,R*))Butanedioic acid, 2-hydroxy-3-(1-methylethyl)-, (S-(R*,R*))_-
Database identifiers
- CAS
921-28-8- PubChem CID
- 5488912
- DTXSID
DTXSID60238862- UNII
- 29405QVM5W
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 94.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 186
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- FDA UNII
- 29405 QVM5W · 29405QVM5W
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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