(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-(4-methoxyphenyl)acetic acid

• ChemBase ID: 809093
• Molecular Formular: C14H19NO5
• Molecular Mass: 281.30436
• Monoisotopic Mass: 281.12632271
• SMILES: [C@@H](C(=O)O)(c1ccc(cc1)OC)NC(=O)OC(C)(C)C
• Canonical SMILES: COc1ccc(cc1)[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H19NO5/c1-14(2,3)20-13(18)15-11(12(16)17)9-5-7-10(19-4)8-6-9/h5-8,11H,1-4H3,(H,15,18)(H,16,17)/t11-/m0/s1
• InChIKey: JRUKDUAEXGBAKC-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-2-(4-methoxyphenyl)acetic acid
• IUPAC Traditional name: (S)-[(tert-butoxycarbonyl)amino](4-methoxyphenyl)acetic acid
• Synonyms: (2S)-2-[(TERT-BUTOXY)CARBONYLAMINO]-2-(4-METHOXYPHENYL)ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.6696293
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.29523584
• LogD (pH = 7.4): -1.1940752
• Log P: 2.12338
• Molar Refractivity: 71.6975 cm^3
• Polarizability: 28.206278 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%