1,5-dimethyl (2S)-2-{[(tert-butoxy)carbonyl]amino}pentanedioate

• ChemBase ID: 289130
• Molecular Formular: C12H21NO6
• Molecular Mass: 275.29824
• Monoisotopic Mass: 275.1368874
• SMILES: O=C(OC)[C@@H](NC(=O)OC(C)(C)C)CCC(=O)OC
• Canonical SMILES: COC(=O)[C@@H](NC(=O)OC(C)(C)C)CCC(=O)OC
• InChI: InChI=1S/C12H21NO6/c1-12(2,3)19-11(16)13-8(10(15)18-5)6-7-9(14)17-4/h8H,6-7H2,1-5H3,(H,13,16)/t8-/m0/s1
• InChIKey: QNSPKWUAZQIIGZ-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl (2S)-2-{[(tert-butoxy)carbonyl]amino}pentanedioate
• IUPAC Traditional name: 1,5-dimethyl (2S)-2-[(tert-butoxycarbonyl)amino]pentanedioate
• Synonyms: (S)-Dimethyl 2-((tert-butoxycarbonyl)amino)pentanedioate

Database IDs

• CAS Number: 59279-60-6
• MDL Number: MFCD03094774
• PubChem SID: 180674661
• PubChem CID: 2734644

CALCULATED PROPERTIES

• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 13.264803
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8520235
• LogD (pH = 7.4): 0.85202295
• Log P: 0.8520235
• Molar Refractivity: 65.6989 cm^3
• Polarizability: 26.413855 Å^3

PROPERTIES

Product Information

• Purity: 95+%