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

• ChemBase ID: 280855
• Molecular Formular: C15H22N2O5
• Molecular Mass: 310.34558
• Monoisotopic Mass: 310.15287181
• SMILES: [C@@H](NC(=O)OC(C)(C)C)([C@H](c1cc(N)ccc1)O)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]([C@H](c1cccc(c1)N)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)9-6-5-7-10(16)8-9/h5-8,11-12,18H,16H2,1-4H3,(H,17,20)/t11-,12+/m1/s1
• InChIKey: NSDGLTINGBHTEY-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971711
• PubChem SID: 180666386
• PubChem CID: 25324642

CALCULATED PROPERTIES

• Acid pKa: 13.087948
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9566576
• LogD (pH = 7.4): 0.967543
• Log P: 0.9676844
• Molar Refractivity: 80.6663 cm^3
• Polarizability: 31.385874 Å^3
• Polar Surface Area: 110.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.587

Product Information

• Purity: 95%