methyl 2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido]acetate

• ChemBase ID: 293745
• Molecular Formular: C16H22N2O5
• Molecular Mass: 322.35628
• Monoisotopic Mass: 322.15287181
• SMILES: O=C(OC)CNC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
• Canonical SMILES: COC(=O)CNC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C16H22N2O5/c1-11(2)14(15(20)17-9-13(19)22-3)18-16(21)23-10-12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3,(H,17,20)(H,18,21)/t14-/m0/s1
• InChIKey: NLYCOISOOAHTQJ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido]acetate
• IUPAC Traditional name: methyl 2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido]acetate
• Synonyms: (S)-Methyl 2-(2-(((benzyloxy)carbonyl)amino)-3-methylbutanamido)acetate

Database IDs

• CAS Number: 2421-61-6
• PubChem SID: 180679276
• PubChem CID: 12951906

CALCULATED PROPERTIES

• Acid pKa: 12.318618
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5120056
• LogD (pH = 7.4): 1.5120009
• Log P: 1.5120056
• Molar Refractivity: 82.7455 cm^3
• Polarizability: 32.672558 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%