Basic information
- CAS
19649-03-7- Standard SMILES
CC(O)C(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O- InChIKey
UEAPJHKMJTZURQ-UHFFFAOYSA-N- Molecular formula
- C21H24N2O6
- Average molar mass
- 400.4 g/mol
- Monoisotopic mass
- 400.16343649
Names & identifiers
- Preferred name
- 2-[(3-Hydroxy-2-phenylmethoxycarbonylamino-butanoyl)amino]-3-phenyl-propanoic acid
- IUPAC
- 2-[[3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoic acid
- English name
- 2-[(3-hydroxy-2-phenylmethoxycarbonylamino-butanoyl)amino]-3-phenyl-propanoic acid
- Molecular formula
- C21H24N2O6
- Molecular weight
- 400.43
Names & synonyms
19649-03-7NSC3337412-[(3-hydroxy-2-phenylmethoxycarbonylamino-butanoyl)amino]-3-phenyl-propanoic acidDTXSID70318669AKOS024432392NSC-333741DS-000665N-[(Benzyloxy)carbonyl]threonylphenylalanineCARBOBENZYLOXY-L-THREONYLPHENYLALANINE
Database identifiers
- CAS
19649-03-7- PubChem CID
- 333323
- DTXSID
DTXSID70318669
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 125 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 10
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 543
Physicochemical properties
- Melting point
- 151 · 151-152 °C(Solvent: Methanol; Water)
- Boiling point
- 697.763 · 697.763±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.292 · 1.292±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 3.519 · 3.519±0.10(predicted)
Chemistry & industry
Suppliers1 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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