(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(piperidin-4-yl)propanoic acid

• ChemBase ID: 813167
• Molecular Formular: C13H24N2O4
• Molecular Mass: 272.34066
• Monoisotopic Mass: 272.17360726
• SMILES: N([C@@H](CC1CCNCC1)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)[C@@H](NC(=O)OC(C)(C)C)CC1CCNCC1
• InChI: InChI=1S/C13H24N2O4/c1-13(2,3)19-12(18)15-10(11(16)17)8-9-4-6-14-7-5-9/h9-10,14H,4-8H2,1-3H3,(H,15,18)(H,16,17)/t10-/m0/s1
• InChIKey: YRSLPLJHKDISRI-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(piperidin-4-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-(piperidin-4-yl)propanoic acid
• Synonyms: N-(TERT-BUTOXYCARBONYL)-3-PIPERIDIN-4-YLALANINE

Database IDs

• CAS Number: 1021943-61-2

CALCULATED PROPERTIES

• Acid pKa: 3.8659053
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4521639
• LogD (pH = 7.4): -1.4444394
• Log P: -1.4443349
• Molar Refractivity: 70.2741 cm^3
• Polarizability: 27.940956 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%