oxalic acid tert-butyl (2R)-2-[(2R)-2-amino-4-methylpentanamido]-4-methylpentanoate

• ChemBase ID: 181709
• Molecular Formular: C18H34N2O7
• Molecular Mass: 390.47176
• Monoisotopic Mass: 390.23660144
• SMILES: C(=O)(N[C@@H](C(=O)OC(C)(C)C)CC(C)C)[C@@H](CC(C)C)N.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CC(C[C@H](C(=O)OC(C)(C)C)NC(=O)[C@@H](CC(C)C)N)C
• InChI: InChI=1S/C16H32N2O3.C2H2O4/c1-10(2)8-12(17)14(19)18-13(9-11(3)4)15(20)21-16(5,6)7;3-1(4)2(5)6/h10-13H,8-9,17H2,1-7H3,(H,18,19);(H,3,4)(H,5,6)/t12-,13-;/m1./s1
• InChIKey: ZUXDHAYZOVXSGS-OJERSXHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxalic acid tert-butyl (2R)-2-[(2R)-2-amino-4-methylpentanamido]-4-methylpentanoate
• IUPAC Traditional name: oxalic acid tert-butyl (2R)-2-[(2R)-2-amino-4-methylpentanamido]-4-methylpentanoate

Database IDs

• PubChem SID: 164237619
• PubChem CID: 52993205

CALCULATED PROPERTIES

• Acid pKa: 12.826909
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.08608438
• LogD (pH = 7.4): 1.526849
• Log P: 2.5928438
• Molar Refractivity: 83.7166 cm^3
• Polarizability: 33.699654 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: (COOH)2
• Classification: Rare Derivatives of Natural Compounds