methyl (2R)-2-[(2R)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanamido]-3-methylbutanoate

• ChemBase ID: 183296
• Molecular Formular: C17H32N2O5
• Molecular Mass: 344.44638
• Monoisotopic Mass: 344.23112213
• SMILES: N(C(=O)[C@H](NC(=O)OC(C)(C)C)CC(C)C)[C@@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@@H](C(C)C)NC(=O)[C@H](NC(=O)OC(C)(C)C)CC(C)C
• InChI: InChI=1S/C17H32N2O5/c1-10(2)9-12(18-16(22)24-17(5,6)7)14(20)19-13(11(3)4)15(21)23-8/h10-13H,9H2,1-8H3,(H,18,22)(H,19,20)/t12-,13-/m1/s1
• InChIKey: DNTBKSYWTLTKFS-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-[(2R)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanamido]-3-methylbutanoate
• IUPAC Traditional name: methyl (2R)-2-[(2R)-2-[(tert-butoxycarbonyl)amino]-4-methylpentanamido]-3-methylbutanoate

Database IDs

• PubChem SID: 164239206
• PubChem CID: 45490422

CALCULATED PROPERTIES

• Acid pKa: 12.463468
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6643665
• LogD (pH = 7.4): 2.6643631
• Log P: 2.6643665
• Molar Refractivity: 90.106 cm^3
• Polarizability: 35.968628 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds