(2S)-2-({1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl}formamido)-N-(1-phenylethyl)propanamide

• ChemBase ID: 210358
• Molecular Formular: C22H34N4O3
• Molecular Mass: 402.53036
• Monoisotopic Mass: 402.26309097
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)NC(c2ccccc2)C)C)CC1)[C@@H](N)C(C)C
• Canonical SMILES: C[C@@H](C(=O)NC(c1ccccc1)C)NC(=O)C1CCN(CC1)C(=O)[C@H](C(C)C)N
• InChI: InChI=1S/C22H34N4O3/c1-14(2)19(23)22(29)26-12-10-18(11-13-26)21(28)25-16(4)20(27)24-15(3)17-8-6-5-7-9-17/h5-9,14-16,18-19H,10-13,23H2,1-4H3,(H,24,27)(H,25,28)/t15?,16-,19-/m0/s1
• InChIKey: KHXXCMYWWWENOE-RRSHCKCTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl}formamido)-N-(1-phenylethyl)propanamide
• IUPAC Traditional name: (2S)-2-({1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl}formamido)-N-(1-phenylethyl)propanamide

Database IDs

• PubChem SID: 164266268
• PubChem CID: 16403255

CALCULATED PROPERTIES

• Acid pKa: 12.994027
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6757548
• LogD (pH = 7.4): -0.091110975
• Log P: 1.0435667
• Molar Refractivity: 112.5381 cm^3
• Polarizability: 44.217083 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds