Basic information
- CAS
120882-31-7- Standard SMILES
CS(=N)(=N)C[C@@H](Cc1ccccc1)C(=O)O- InChIKey
FKHYVJWYNYZPCA-SNVBAGLBSA-N- Molecular formula
- C11H16N2O2S
- Average molar mass
- 240.32 g/mol
- Monoisotopic mass
- 240.09324893
Overview
competitive inhibitor of carboxypeptidase A; structure given in first source
Names & identifiers
- Preferred name
- (2-Carboxy-3-phenylpropyl)methylsulfodiimide
- IUPAC
- (2S)-2-benzyl-3-(methylsulfonodiimidoyl)propanoic acid
- English name
- (2-carboxy-3-phenylpropyl)methylsulfodiimide
- Molecular formula
- C11H16N2O2S
- Molecular weight
- 240.32194
Names & synonyms
(2-Carboxy-3-phenylpropyl)methylsulfodiimide120882-31-72-CPMDTXSID10153051RefChem:68582DTXCID8075542s-(2-carboxy-3-phenylpropyl)thiodiimine-s-methane(2S)-2-Benzyl-3-(S-methylsulfonodiimidoyl)propanoic acid(2S)-2-benzyl-3-(methylsulfonodiimidoyl)propanoic acidSCHEMBL29639017Q27458916(2S)-2-Benzyl-3-(S-methanesulfonodiimidoyl)propanoic acid
Database identifiers
- CAS
120882-31-7- PubChem CID
- 5488091
- DTXSID
DTXSID10153051
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 93.4 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 326
Physicochemical properties
- Boiling point
- 381.6 · 381.6±52.0 °C(Predicted)
- Density
- 1.23 · 1.23±0.1 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…