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

• ChemBase ID: 209719
• Molecular Formular: C23H37ClN4O3
• Molecular Mass: 453.01788
• Monoisotopic Mass: 452.25541874
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(cc2)C(C)C)C)CC1)[C@@H](N)C(C)C.Cl
• Canonical SMILES: C[C@@H](C(=O)Nc1ccc(cc1)C(C)C)NC(=O)C1CCN(CC1)C(=O)[C@H](C(C)C)N.Cl
• InChI: InChI=1S/C23H36N4O3.ClH/c1-14(2)17-6-8-19(9-7-17)26-21(28)16(5)25-22(29)18-10-12-27(13-11-18)23(30)20(24)15(3)4;/h6-9,14-16,18,20H,10-13,24H2,1-5H3,(H,25,29)(H,26,28);1H/t16-,20-;/m0./s1
• InChIKey: VANAHDSAKWVBJB-XXRBRTKDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265629
• PubChem CID: 52994082

CALCULATED PROPERTIES

• Acid pKa: 12.901028
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.55422527
• LogD (pH = 7.4): 1.0304184
• Log P: 2.165096
• Molar Refractivity: 119.2559 cm^3
• Polarizability: 45.96996 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds