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

• ChemBase ID: 210380
• Molecular Formular: C18H33N3O4
• Molecular Mass: 355.47232
• Monoisotopic Mass: 355.24710655
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)CC(C)C)CC1)[C@H](CC(C)C)N
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@H](CC(C)C)N)C
• InChI: InChI=1S/C18H33N3O4/c1-11(2)9-14(19)17(23)21-7-5-13(6-8-21)16(22)20-15(18(24)25)10-12(3)4/h11-15H,5-10,19H2,1-4H3,(H,20,22)(H,24,25)/t14-,15-/m0/s1
• InChIKey: UWIUYTPBOQEPCK-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266290
• PubChem CID: 1791785

CALCULATED PROPERTIES

• Acid pKa: 3.6405914
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1602074
• LogD (pH = 7.4): -1.1917875
• Log P: -1.1578851
• Molar Refractivity: 95.1394 cm^3
• Polarizability: 37.644688 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds