(2S)-2-amino-5-({[(2-chlorophenyl)methoxy]carbonyl}amino)pentanoic acid

• ChemBase ID: 294845
• Molecular Formular: C13H17ClN2O4
• Molecular Mass: 300.73808
• Monoisotopic Mass: 300.08768471
• SMILES: N[C@@H](CCCNC(=O)OCc1ccccc1Cl)C(=O)O
• Canonical SMILES: O=C(OCc1ccccc1Cl)NCCC[C@@H](C(=O)O)N
• InChI: InChI=1S/C13H17ClN2O4/c14-10-5-2-1-4-9(10)8-20-13(19)16-7-3-6-11(15)12(17)18/h1-2,4-5,11H,3,6-8,15H2,(H,16,19)(H,17,18)/t11-/m0/s1
• InChIKey: TWPRGWUUQAAZHW-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-5-({[(2-chlorophenyl)methoxy]carbonyl}amino)pentanoic acid
• IUPAC Traditional name: (2S)-2-amino-5-({[(2-chlorophenyl)methoxy]carbonyl}amino)pentanoic acid
• Synonyms: H-Orn(2-Cl-Z)-OH

Database IDs

• CAS Number: 118553-99-4
• MDL Number: MFCDN/AN/A235874
• PubChem SID: 180680376
• PubChem CID: 14131991

CALCULATED PROPERTIES

• Acid pKa: 1.946362
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.65089804
• LogD (pH = 7.4): -0.6568182
• Log P: -0.6509963
• Molar Refractivity: 73.6933 cm^3
• Polarizability: 29.118317 Å^3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%