1,5-dimethyl (2R)-2-(phenylformamido)pentanedioate

• ChemBase ID: 797078
• Molecular Formular: C14H17NO5
• Molecular Mass: 279.28848
• Monoisotopic Mass: 279.11067265
• SMILES: C(=O)([C@@H](CCC(=O)OC)NC(=O)c1ccccc1)OC
• Canonical SMILES: COC(=O)CC[C@H](C(=O)OC)NC(=O)c1ccccc1
• InChI: InChI=1S/C14H17NO5/c1-19-12(16)9-8-11(14(18)20-2)15-13(17)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,15,17)/t11-/m1/s1
• InChIKey: JOTSRQZZNLVBKG-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl (2R)-2-(phenylformamido)pentanedioate
• IUPAC Traditional name: 1,5-dimethyl (2R)-2-(phenylformamido)pentanedioate
• Synonyms: (R)-DiMethyl 2-benzaMidopentanedioate

Database IDs

• CAS Number: 1346773-61-2

CALCULATED PROPERTIES

• Acid pKa: 15.025587
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0329471
• LogD (pH = 7.4): 1.0329472
• Log P: 1.0329472
• Molar Refractivity: 70.9402 cm^3
• Polarizability: 27.652582 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%