oxalic acid ethyl 2-[(2R)-2-amino-4-methylpentanamido]acetate

• ChemBase ID: 191629
• Molecular Formular: C12H22N2O7
• Molecular Mass: 306.31228
• Monoisotopic Mass: 306.14270105
• SMILES: C(=O)(NCC(=O)OCC)[C@@H](CC(C)C)N.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CCOC(=O)CNC(=O)[C@@H](CC(C)C)N
• InChI: InChI=1S/C10H20N2O3.C2H2O4/c1-4-15-9(13)6-12-10(14)8(11)5-7(2)3;3-1(4)2(5)6/h7-8H,4-6,11H2,1-3H3,(H,12,14);(H,3,4)(H,5,6)/t8-;/m1./s1
• InChIKey: PIFIFJJVLRQGTF-DDWIOCJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxalic acid ethyl 2-[(2R)-2-amino-4-methylpentanamido]acetate
• IUPAC Traditional name: oxalic acid ethyl 2-[(2R)-2-amino-4-methylpentanamido]acetate

Database IDs

• PubChem SID: 164247539
• PubChem CID: 52993724

CALCULATED PROPERTIES

• Acid pKa: 12.766033
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.606258
• LogD (pH = 7.4): -0.99342084
• Log P: 0.072817616
• Molar Refractivity: 56.4921 cm^3
• Polarizability: 22.677906 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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