(2R)-2-[(4-carbamoylpiperidine-1-carbonyl)amino]-3-phenylpropanoic acid

• ChemBase ID: 196768
• Molecular Formular: C16H21N3O4
• Molecular Mass: 319.35564
• Monoisotopic Mass: 319.15320617
• SMILES: C(=O)(N1CCC(C(=O)N)CC1)N[C@@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N)N[C@@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C16H21N3O4/c17-14(20)12-6-8-19(9-7-12)16(23)18-13(15(21)22)10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H2,17,20)(H,18,23)(H,21,22)/t13-/m1/s1
• InChIKey: TUHFIDPKFCDTJS-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(4-carbamoylpiperidine-1-carbonyl)amino]-3-phenylpropanoic acid
• IUPAC Traditional name: (2R)-2-(4-carbamoylpiperidine-1-carbonylamino)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164252678
• PubChem CID: 907384

CALCULATED PROPERTIES

• Acid pKa: 3.867157
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3609462
• LogD (pH = 7.4): -2.9538214
• Log P: 0.2764363
• Molar Refractivity: 83.2343 cm^3
• Polarizability: 32.142723 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds