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

• ChemBase ID: 204675
• Molecular Formular: C22H34N4O4S
• Molecular Mass: 450.59476
• Monoisotopic Mass: 450.23007659
• SMILES: N1(C(=O)[C@@H](N)CCSC)CCC(C(=O)N[C@@H](C(=O)NCc2ccc(cc2)OC)C)CC1
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@@H](C(=O)NCc1ccc(cc1)OC)C)N
• InChI: InChI=1S/C22H34N4O4S/c1-15(20(27)24-14-16-4-6-18(30-2)7-5-16)25-21(28)17-8-11-26(12-9-17)22(29)19(23)10-13-31-3/h4-7,15,17,19H,8-14,23H2,1-3H3,(H,24,27)(H,25,28)/t15-,19+/m1/s1
• InChIKey: PDZYFGNOSMRVJC-BEFAXECRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260585
• PubChem CID: 16401186

CALCULATED PROPERTIES

• Acid pKa: 12.604941
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.4326236
• LogD (pH = 7.4): -0.8118188
• Log P: 0.23325354
• Molar Refractivity: 122.6756 cm^3
• Polarizability: 47.97088 Å^3
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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