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

• ChemBase ID: 185988
• Molecular Formular: C16H29N3O6
• Molecular Mass: 359.41796
• Monoisotopic Mass: 359.20563566
• SMILES: C(=O)(N[C@@H](C(=O)O)CCC(=O)N)[C@H](NC(=O)OC(C)(C)C)C(CC)C
• Canonical SMILES: CCC([C@H](C(=O)N[C@@H](C(=O)O)CCC(=O)N)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C16H29N3O6/c1-6-9(2)12(19-15(24)25-16(3,4)5)13(21)18-10(14(22)23)7-8-11(17)20/h9-10,12H,6-8H2,1-5H3,(H2,17,20)(H,18,21)(H,19,24)(H,22,23)/t9?,10-,12-/m1/s1
• InChIKey: INHBBLAAKUFQTQ-GTFYECCDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241898
• PubChem CID: 16396435

CALCULATED PROPERTIES

• Acid pKa: 3.5895529
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.3566068
• LogD (pH = 7.4): -2.797823
• Log P: 0.54883766
• Molar Refractivity: 88.8769 cm^3
• Polarizability: 35.185898 Å^3
• Polar Surface Area: 147.82 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds