(2S)-2-amino-3-(piperidin-4-yl)propanoic acid

• ChemBase ID: 812322
• Molecular Formular: C8H16N2O2
• Molecular Mass: 172.22484
• Monoisotopic Mass: 172.12117776
• SMILES: N[C@@H](CC1CCNCC1)C(=O)O
• Canonical SMILES: N[C@H](C(=O)O)CC1CCNCC1
• InChI: InChI=1S/C8H16N2O2/c9-7(8(11)12)5-6-1-3-10-4-2-6/h6-7,10H,1-5,9H2,(H,11,12)/t7-/m0/s1
• InChIKey: VVDNQYDGDFYGMM-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(piperidin-4-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(piperidin-4-yl)propanoic acid
• Synonyms: 3-(4-PIPERIDINYL) ALANINE

Database IDs

• CAS Number: 342036-77-5

CALCULATED PROPERTIES

• Acid pKa: 2.6386328
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.9165545
• LogD (pH = 7.4): -4.9250717
• Log P: -3.1130004
• Molar Refractivity: 45.4011 cm^3
• Polarizability: 18.314745 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%