(2R)-2-{[(tert-butoxy)carbonyl]amino}-2-(3-methoxyphenyl)acetic acid

• ChemBase ID: 809087
• Molecular Formular: C14H19NO5
• Molecular Mass: 281.30436
• Monoisotopic Mass: 281.12632271
• SMILES: [C@H](C(=O)O)(c1cc(ccc1)OC)NC(=O)OC(C)(C)C
• Canonical SMILES: COc1cccc(c1)[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)9-6-5-7-10(8-9)19-4/h5-8,11H,1-4H3,(H,15,18)(H,16,17)/t11-/m1/s1
• InChIKey: ZPMHSWFMWHVVHG-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-2-(3-methoxyphenyl)acetic acid
• IUPAC Traditional name: (R)-[(tert-butoxycarbonyl)amino](3-methoxyphenyl)acetic acid
• Synonyms: (2R)-2-[(TERT-BUTOXY)CARBONYLAMINO]-2-(3-METHOXYPHENYL)ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.669975
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2955697
• LogD (pH = 7.4): -1.1939417
• Log P: 2.12338
• Molar Refractivity: 71.6975 cm^3
• Polarizability: 28.206314 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%