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

• ChemBase ID: 205432
• 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)NC(c2ccccc2)C)C)CC1
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@@H](C(=O)NC(c1ccccc1)C)C)N
• InChI: InChI=1S/C22H34N4O3S/c1-15(17-7-5-4-6-8-17)24-20(27)16(2)25-21(28)18-9-12-26(13-10-18)22(29)19(23)11-14-30-3/h4-8,15-16,18-19H,9-14,23H2,1-3H3,(H,24,27)(H,25,28)/t15?,16-,19+/m1/s1
• InChIKey: UKZVQBPULFPVKH-KSBCIKQNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261342
• PubChem CID: 16401372

CALCULATED PROPERTIES

• Acid pKa: 12.882097
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8583788
• LogD (pH = 7.4): -0.23757337
• Log P: 0.8074998
• Molar Refractivity: 120.6312 cm^3
• Polarizability: 47.27985 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Met-X-d-Ala
• Classification: Derivatives & analogs of Natural Compounds