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

• ChemBase ID: 210511
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: N(C(=O)C1CCN(C(=O)[C@H](CC(C)C)N)CC1)[C@H](C(=O)O)c1ccccc1
• Canonical SMILES: N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@@H](c1ccccc1)C(=O)O)CC(C)C
• InChI: InChI=1S/C20H29N3O4/c1-13(2)12-16(21)19(25)23-10-8-15(9-11-23)18(24)22-17(20(26)27)14-6-4-3-5-7-14/h3-7,13,15-17H,8-12,21H2,1-2H3,(H,22,24)(H,26,27)/t16-,17-/m0/s1
• InChIKey: LLXAYXKWEDJULA-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266421
• PubChem CID: 7093867

CALCULATED PROPERTIES

• Acid pKa: 3.4056666
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0451378
• LogD (pH = 7.4): -1.0787491
• Log P: -1.0442173
• Molar Refractivity: 101.3298 cm^3
• Polarizability: 39.85206 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds