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

• ChemBase ID: 218895
• Molecular Formular: C21H31N3O4
• Molecular Mass: 389.48854
• Monoisotopic Mass: 389.23145649
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)CC(C)C)CC1)[C@H](Cc1ccccc1)N
• Canonical SMILES: N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)CC(C)C)Cc1ccccc1
• InChI: InChI=1S/C21H31N3O4/c1-14(2)12-18(21(27)28)23-19(25)16-8-10-24(11-9-16)20(26)17(22)13-15-6-4-3-5-7-15/h3-7,14,16-18H,8-13,22H2,1-2H3,(H,23,25)(H,27,28)/t17-,18-/m0/s1
• InChIKey: OQMPCJGWEHTTPE-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274805
• PubChem CID: 16408835

CALCULATED PROPERTIES

• Acid pKa: 3.6405792
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.7566597
• LogD (pH = 7.4): -0.8415555
• Log P: -0.7560577
• Molar Refractivity: 106.0848 cm^3
• Polarizability: 41.692707 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds