(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(2-chlorophenyl)propanoic acid

• ChemBase ID: 816171
• Molecular Formular: C14H18ClNO4
• Molecular Mass: 299.75002
• Monoisotopic Mass: 299.09243574
• SMILES: N([C@@H](Cc1c(cccc1)Cl)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ccccc1Cl
• InChI: InChI=1S/C14H18ClNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-6-4-5-7-10(9)15/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
• InChIKey: TUUQJNHCVFJMPU-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(2-chlorophenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-(2-chlorophenyl)propanoic acid
• Synonyms: BOC-L-2-CHLOROPHENYLALANINE

Database IDs

• CAS Number: 114873-02-8

CALCULATED PROPERTIES

• Acid pKa: 3.8244765
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4951982
• LogD (pH = 7.4): -0.07721409
• Log P: 3.173757
• Molar Refractivity: 74.7941 cm^3
• Polarizability: 29.416647 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%