(2S)-2-{[(tert-butoxy)carbonyl](methyl)amino}-2-phenylacetic acid

• ChemBase ID: 39525
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: c1(ccccc1)[C@H](N(C)C(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(N([C@@H](c1ccccc1)C(=O)O)C)OC(C)(C)C
• InChI: InChI=1S/C14H19NO4/c1-14(2,3)19-13(18)15(4)11(12(16)17)10-8-6-5-7-9-10/h5-9,11H,1-4H3,(H,16,17)/t11-/m0/s1
• InChIKey: COABPHLHHQAKPL-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl](methyl)amino}-2-phenylacetic acid
• IUPAC Traditional name: (S)-[(tert-butoxycarbonyl)(methyl)amino](phenyl)acetic acid
• Synonyms: Boc-Nalpha-methyl-L-phenylglycine

Database IDs

• CAS Number: 30925-11-2
• MDL Number: MFCD00038799
• PubChem SID: 161002832
• PubChem CID: 7010620

CALCULATED PROPERTIES

• Acid pKa: 3.951979
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.94909006
• LogD (pH = 7.4): -0.6812353
• Log P: 2.5047274
• Molar Refractivity: 70.131 cm^3
• Polarizability: 27.495066 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false