(2S)-3-carbamoyl-2-({1-[(2S)-4-methyl-2-(4-methylbenzenesulfonamido)pentanoyl]piperidin-4-yl}formamido)propanoic acid

• ChemBase ID: 202677
• Molecular Formular: C23H34N4O7S
• Molecular Mass: 510.60366
• Monoisotopic Mass: 510.21482045
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@@H](CC(=O)N)C(=O)O)CC1)CC(C)C)c1ccc(cc1)C
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)CC(=O)N)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C23H34N4O7S/c1-14(2)12-18(26-35(33,34)17-6-4-15(3)5-7-17)22(30)27-10-8-16(9-11-27)21(29)25-19(23(31)32)13-20(24)28/h4-7,14,16,18-19,26H,8-13H2,1-3H3,(H2,24,28)(H,25,29)(H,31,32)/t18-,19-/m0/s1
• InChIKey: GDQXZSKSIRWYNK-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-carbamoyl-2-({1-[(2S)-4-methyl-2-(4-methylbenzenesulfonamido)pentanoyl]piperidin-4-yl}formamido)propanoic acid
• IUPAC Traditional name: (2S)-3-carbamoyl-2-({1-[(2S)-4-methyl-2-(4-methylbenzenesulfonamido)pentanoyl]piperidin-4-yl}formamido)propanoic acid

Database IDs

• PubChem SID: 164258587
• PubChem CID: 16400295

CALCULATED PROPERTIES

• Acid pKa: 3.6094854
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.5407554
• LogD (pH = 7.4): -2.994652
• Log P: 0.3454784
• Molar Refractivity: 127.5584 cm^3
• Polarizability: 50.39479 Å^3
• Polar Surface Area: 175.97 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds