2-[(3S)-3-{[(tert-butoxy)carbonyl]amino}-2-oxopiperidin-1-yl]acetic acid

• ChemBase ID: 64617
• Molecular Formular: C12H20N2O5
• Molecular Mass: 272.2976
• Monoisotopic Mass: 272.13722175
• SMILES: N1(C(=O)[C@@H](NC(=O)OC(C)(C)C)CCC1)CC(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H]1CCCN(C1=O)CC(=O)O
• InChI: InChI=1S/C12H20N2O5/c1-12(2,3)19-11(18)13-8-5-4-6-14(10(8)17)7-9(15)16/h8H,4-7H2,1-3H3,(H,13,18)(H,15,16)/t8-/m0/s1
• InChIKey: GLPLDJICXMMSBB-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S)-3-{[(tert-butoxy)carbonyl]amino}-2-oxopiperidin-1-yl]acetic acid
• IUPAC Traditional name: [(3S)-3-[(tert-butoxycarbonyl)amino]-2-oxopiperidin-1-yl]acetic acid
• Synonyms: (S)-2-(3-(tert-Butoxycarbonylamino)-2-oxopiperidin-1-yl)acetic acid; (S)-2-((3-Boc-Amino)-2-oxopiperidin-1-yl)acetic acid

Database IDs

• CAS Number: 74411-97-5
• MDL Number: MFCD02684394
• PubChem SID: 162030356
• PubChem CID: 10778571

CALCULATED PROPERTIES

• Acid pKa: 3.3772335
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0285597
• LogD (pH = 7.4): -3.3277903
• Log P: 0.08076841
• Molar Refractivity: 65.8629 cm^3
• Polarizability: 25.885607 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%