3-[(3-Chloropropanoyl)amino]-3-(4-isopropylphenyl)propanoic acid
Basic information
- CAS
861207-69-4- Standard SMILES
CC(C)c1ccc(C(CC(=O)O)NC(=O)CCCl)cc1- InChIKey
VTRVCCYSGMZYNV-UHFFFAOYSA-N- Molecular formula
- C15H20ClNO3
- Average molar mass
- 297.78 g/mol
- Monoisotopic mass
- 297.1131712
Names & identifiers
- Preferred name
- 3-[(3-Chloropropanoyl)amino]-3-(4-isopropylphenyl)propanoic acid
- IUPAC
- 3-(3-chloropropanoylamino)-3-(4-propan-2-ylphenyl)propanoic acid
- English name
- 3-[(3-Chloropropanoyl)amino]-3-(4-isopropylphenyl)propanoic acid
- Molecular formula
- C15H20ClNO3
- Molecular weight
- 297.78
Names & synonyms
3-[(3-chloropropanoyl)amino]-3-(4-isopropylphenyl)propanoic acid861207-69-43-(3-chloropropanoylamino)-3-(4-propan-2-ylphenyl)propanoic Acid3-(3-chloropropanamido)-3-[4-(propan-2-yl)phenyl]propanoic acidKS-000033DXDTXSID501153524AKOS0050843201X-0852SR-01000307185SR-01000307185-1I(2)-[(3-Chloro-1-oxopropyl)amino]-4-(1-methylethyl)benzenepropanoic acidBenzenepropanoic acid, β-[(3-chloro-1-oxopropyl)amino]-4-(1-methylethyl)-
Database identifiers
- CAS
861207-69-4- PubChem CID
- 3840002
- DTXSID
DTXSID501153524
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 325
Physicochemical properties
- Boiling point
- 505 · 505.0±50.0 °C(Predicted)
- Density
- 1.186 · 1.186±0.06 g/cm3(Predicted)
- pka
- 4.22 · 4.22±0.10(Predicted)
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Compound notes
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