Basic information
- CAS
871123-98-7- Standard SMILES
N[C@H](C(=O)O)[C@H](Cc1ccccc1)C(=O)O- InChIKey
KMVYGTIPJNGNRD-IUCAKERBSA-N- Molecular formula
- C11H13NO4
- Average molar mass
- 223.22 g/mol
- Monoisotopic mass
- 223.0844579
Names & identifiers
- Preferred name
- L-beta-BA
- IUPAC
- (2S,3S)-2-amino-3-benzylbutanedioic acid
- English name
- (2S,3S)-2-Amino-3-benzylsuccinic ammonium salt, DL-TBOA
- Molecular formula
- C11H13NO4
- Molecular weight
- 223.23
Names & synonyms
L-beta-BA(2S,3S)-2-amino-3-(phenylmethyl)butanedioic acidRefChem:151832L-Beta-threo-benzyl-aspartateCHEMBL458273(2S,3S)-2-amino-3-benzylbutanedioic acid871123-98-7GTPL4625SCHEMBL14498029(3S)-3-Benzyl-L-aspartic acidDTXSID501017554HMS3263L05
Show more names
L-β-threo-benzyl-aspartate(2S,3S)-2-Amino-3-benzylsuccinic acid(3S)-3-(Phenylmethyl)-L-aspartic acidL-Aspartic acid, 3-(phenylmethyl)-, (3S)-L-β-threo-benzyl-aspartate ammonium salt(2S,3S)-2-Amino-3-benzylsuccinic ammonium salt, DL-TBOA
Tox21_501172BDBM50197049CCG-222476LP01172SDCCGSBI-0633800.P001NCGC00186040-01NCGC00186040-02NCGC00261857-01
Database identifiers
- CAS
871123-98-7- PubChem CID
- 11622683
- DTXSID
DTXSID501017554- ChEMBL
CHEMBL458273
Properties
Computed structural properties
- XLogP
- -2
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 261
Physicochemical properties
- Boiling point
- 354.2 · 354.2±42.0 °C(Predicted)
- Density
- 1.349 · 1.349±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 2.3 · 2.30±0.27(Predicted)
Chemistry & industry
Suppliers2 total
SIGMA—
SIGMAALDRICH—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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