methyl (2R,3S)-3-(2-aminophenyl)-2-{[(tert-butoxy)carbonyl]amino}-3-hydroxypropanoate

• ChemBase ID: 280853
• Molecular Formular: C15H22N2O5
• Molecular Mass: 310.34558
• Monoisotopic Mass: 310.15287181
• SMILES: [C@H]([C@H](c1c(N)cccc1)O)(NC(=O)OC(C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]([C@H](c1ccccc1N)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H22N2O5/c1-15(2,3)22-14(20)17-11(13(19)21-4)12(18)9-7-5-6-8-10(9)16/h5-8,11-12,18H,16H2,1-4H3,(H,17,20)/t11-,12+/m1/s1
• InChIKey: DFHJCDNYIIKDMI-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R,3S)-3-(2-aminophenyl)-2-{[(tert-butoxy)carbonyl]amino}-3-hydroxypropanoate
• IUPAC Traditional name: methyl (2R,3S)-3-(2-aminophenyl)-2-[(tert-butoxycarbonyl)amino]-3-hydroxypropanoate
• Synonyms: methyl (2R,3S)-3-(2-aminophenyl)-2-[(tert-butoxycarbonyl)amino]-3-hydroxypropanoate

Database IDs

• MDL Number: MFCD09971709
• PubChem SID: 180666384
• PubChem CID: 25324638

CALCULATED PROPERTIES

• Acid pKa: 13.063716
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.96466863
• LogD (pH = 7.4): 0.9676454
• Log P: 0.9676844
• Molar Refractivity: 80.6663 cm^3
• Polarizability: 31.386213 Å^3
• Polar Surface Area: 110.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.537

Product Information

• Purity: 95%