(2S)-2-({1-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)-N-(4-ethylphenyl)propanamide

• ChemBase ID: 207612
• Molecular Formular: C22H34N4O3S
• Molecular Mass: 434.59536
• Monoisotopic Mass: 434.23516197
• SMILES: N1(C(=O)[C@@H](N)CCSC)CCC(C(=O)N[C@H](C(=O)Nc2ccc(cc2)CC)C)CC1
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)Nc1ccc(cc1)CC)C)N
• InChI: InChI=1S/C22H34N4O3S/c1-4-16-5-7-18(8-6-16)25-20(27)15(2)24-21(28)17-9-12-26(13-10-17)22(29)19(23)11-14-30-3/h5-8,15,17,19H,4,9-14,23H2,1-3H3,(H,24,28)(H,25,27)/t15-,19-/m0/s1
• InChIKey: GYCYHTLTNKPDGV-KXBFYZLASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)-N-(4-ethylphenyl)propanamide
• IUPAC Traditional name: (2S)-2-({1-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)-N-(4-ethylphenyl)propanamide

Database IDs

• PubChem SID: 164263522
• PubChem CID: 16401883

CALCULATED PROPERTIES

• Acid pKa: 12.786693
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0238682
• LogD (pH = 7.4): 0.596937
• Log P: 1.6420102
• Molar Refractivity: 122.8004 cm^3
• Polarizability: 47.19387 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds