Basic information
- CAS
135630-95-4- Standard SMILES
N[C@@H](CNC(=O)CCl)C(=O)O- InChIKey
FOJRYNHRKWPSMC-VKHMYHEASA-N- Molecular formula
- C5H9ClN2O3
- Average molar mass
- 180.59 g/mol
- Monoisotopic mass
- 180.03016983
Overview
structure given in first source
Names & identifiers
- Preferred name
- N(3)-(Chloroacetyl)-2,3-diaminopropanoic acid
- IUPAC
- (2S)-2-amino-3-[(2-chloroacetyl)amino]propanoic acid
- English name
- N(3)-(chloroacetyl)-2,3-diaminopropanoic acid
- Molecular formula
- C5H9ClN2O3
- Molecular weight
- 180.59
Names & synonyms
CADPA135630-95-4N(3)-Chloroacetyl-2,3-diaminopropanoic acidN(3)-(Chloroacetyl)-2,3-diaminopropanoic acidRefChem:160664(2S)-2-amino-3-[(2-chloroacetyl)amino]propanoic acidSCHEMBL20477196DTXSID109290913-[(2-Chloro-1-hydroxyethylidene)amino]alanine3-[(2-Chloro-1-hydroxyethylidene)amino]-L-alanineL-Alanine, 3-[(chloroacetyl)amino]- (9CI)
Database identifiers
- CAS
135630-95-4- PubChem CID
- 196879
- DTXSID
DTXSID10929091- Nikkaji
- J389.552A
Properties
Computed structural properties
- XLogP
- -3.4
- Topological polar surface area
- 92.4 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 162
Physicochemical properties
- Boiling point
- 452.3 · 452.3±45.0 °C(Predicted)
- Density
- 1.421 · 1.421±0.06 g/cm3(Predicted)
- pka
- 2.03 · 2.03±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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