2-[(3-oxo-3-phenylpropyl)amino]acetic acid hydrochloride

• ChemBase ID: 13875
• Molecular Formular: C11H14ClNO3
• Molecular Mass: 243.68676
• Monoisotopic Mass: 243.06622099
• SMILES: c1(C(=O)CCNCC(=O)O)ccccc1.Cl
• Canonical SMILES: O=C(c1ccccc1)CCNCC(=O)O.Cl
• InChI: InChI=1S/C11H13NO3.ClH/c13-10(6-7-12-8-11(14)15)9-4-2-1-3-5-9;/h1-5,12H,6-8H2,(H,14,15);1H
• InChIKey: OWFICUKLRVRHCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-oxo-3-phenylpropyl)amino]acetic acid hydrochloride
• IUPAC Traditional name: 3-phenylpropionylglycine hydrochloride
• Synonyms: (3-Oxo-3-phenyl-propylamino)-acetic acid hydrochloride

Database IDs

• MDL Number: MFCD01654024
• PubChem SID: 160977182
• PubChem CID: 2850858

CALCULATED PROPERTIES

• Acid pKa: 1.5462062
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7170401
• LogD (pH = 7.4): -1.7184381
• Log P: -1.7170523
• Molar Refractivity: 55.3791 cm^3
• Polarizability: 21.636032 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false