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

• ChemBase ID: 809356
• Molecular Formular: C16H23NO6
• Molecular Mass: 325.35692
• Monoisotopic Mass: 325.15253746
• SMILES: C(=O)([C@H](Cc1c(c(ccc1)OC)OC)NC(=O)OC(C)(C)C)O
• Canonical SMILES: COc1c(cccc1OC)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H23NO6/c1-16(2,3)23-15(20)17-11(14(18)19)9-10-7-6-8-12(21-4)13(10)22-5/h6-8,11H,9H2,1-5H3,(H,17,20)(H,18,19)/t11-/m0/s1
• InChIKey: JAGRPPICOCHMKT-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(2,3-dimethoxyphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-(2,3-dimethoxyphenyl)propanoic acid
• Synonyms: (2S)-3-(2,3-DIMETHOXYPHENYL)-2-[(TERT-BUTOXY)CARBONYLAMINO]PROPANOIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.670634
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4271961
• LogD (pH = 7.4): -1.0626969
• Log P: 2.25437
• Molar Refractivity: 82.9157 cm^3
• Polarizability: 32.58802 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%