(2R)-5-(carbamoylamino)-2-(2-{2-[4-(propan-2-yl)phenyl]-1,3-thiazol-4-yl}acetamido)pentanoic acid

• ChemBase ID: 221361
• Molecular Formular: C20H26N4O4S
• Molecular Mass: 418.50984
• Monoisotopic Mass: 418.16747633
• SMILES: n1c(scc1CC(=O)N[C@@H](C(=O)O)CCCNC(=O)N)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)c1scc(n1)CC(=O)N[C@@H](C(=O)O)CCCNC(=O)N)C
• InChI: InChI=1S/C20H26N4O4S/c1-12(2)13-5-7-14(8-6-13)18-23-15(11-29-18)10-17(25)24-16(19(26)27)4-3-9-22-20(21)28/h5-8,11-12,16H,3-4,9-10H2,1-2H3,(H,24,25)(H,26,27)(H3,21,22,28)/t16-/m1/s1
• InChIKey: SISZTTCTWSIEMI-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-5-(carbamoylamino)-2-(2-{2-[4-(propan-2-yl)phenyl]-1,3-thiazol-4-yl}acetamido)pentanoic acid
• IUPAC Traditional name: (2R)-5-(carbamoylamino)-2-{2-[2-(4-isopropylphenyl)-1,3-thiazol-4-yl]acetamido}pentanoic acid

Database IDs

• PubChem SID: 164277271
• PubChem CID: 29147163

CALCULATED PROPERTIES

• Acid pKa: 4.0832777
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.85756946
• LogD (pH = 7.4): -0.8181445
• Log P: 2.2977293
• Molar Refractivity: 119.6235 cm^3
• Polarizability: 42.67307 Å^3
• Polar Surface Area: 134.41 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds