(2S)-2-({1-[(2S)-2-aminopropanoyl]piperidin-4-yl}formamido)-3-methylpentanoic acid

• ChemBase ID: 210627
• Molecular Formular: C15H27N3O4
• Molecular Mass: 313.39258
• Monoisotopic Mass: 313.20015636
• SMILES: N(C(=O)C1CCN(C(=O)[C@@H](N)C)CC1)[C@H](C(=O)O)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@@H](N)C)C
• InChI: InChI=1S/C15H27N3O4/c1-4-9(2)12(15(21)22)17-13(19)11-5-7-18(8-6-11)14(20)10(3)16/h9-12H,4-8,16H2,1-3H3,(H,17,19)(H,21,22)/t9?,10-,12-/m0/s1
• InChIKey: PNYHQGAKHDCYEJ-CIZBPJNJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[(2S)-2-aminopropanoyl]piperidin-4-yl}formamido)-3-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-({1-[(2S)-2-aminopropanoyl]piperidin-4-yl}formamido)-3-methylpentanoic acid

Database IDs

• PubChem SID: 164266537
• PubChem CID: 16403404

CALCULATED PROPERTIES

• Acid pKa: 3.6369328
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.3362486
• LogD (pH = 7.4): -2.3715544
• Log P: -2.334066
• Molar Refractivity: 81.3888 cm^3
• Polarizability: 32.147373 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds