(3S)-3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid;(3S)-3-(2-methylphenyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid

C41H35F3N4O6S2 — CID 159631973

About (3S)-3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid;(3S)-3-(2-methylphenyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid

(3S)-3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid;(3S)-3-(2-methylphenyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid (PubChem CID 159631973) has the molecular formula C41H35F3N4O6S2 and a molecular weight of 800.88 g/mol. Its IUPAC name is (3S)-3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid;(3S)-3-(2-methylphenyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid;(3S)-3-(2-methylphenyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
• PubChem CID: 159631973
• Molecular Formula: C41H35F3N4O6S2
• Molecular Weight: 800.88 g/mol
• Exact Mass: 800.20
• IUPAC Name: (3S)-3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid;(3S)-3-(2-methylphenyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
• SMILES: Cc1ccccc1-c1nc(C(=O)N[C@@H](CC(=O)O)c2ccccc2)cs1.Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1csc(-c2ccc(C(F)(F)F)cc2)n1
• InChI: InChI=1S/C21H17F3N2O3S.C20H18N2O3S/c1-12-4-2-3-5-15(12)16(10-18(27)28)25-19(29)17-11-30-20(26-17)13-6-8-14(9-7-13)21(22,23)24;1-13-7-5-6-10-15(13)20-22-17(12-26-20)19(25)21-16(11-18(23)24)14-8-3-2-4-9-14/h2-9,11,16H,10H2,1H3,(H,25,29)(H,27,28);2-10,12,16H,11H2,1H3,(H,21,25)(H,23,24)/t2*16-/m00/s1
• InChIKey: MPFWUHZLWNJEGG-QSZVZPBDSA-N
• XLogP: 9.15
• TPSA: 158.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.88
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid;(3S)-3-(2-methylphenyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid?

The IUPAC name of (3S)-3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid;(3S)-3-(2-methylphenyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid (CID 159631973) is (3S)-3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid;(3S)-3-(2-methylphenyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid.

What is the SMILES notation for (3S)-3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid;(3S)-3-(2-methylphenyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid?

The canonical SMILES for (3S)-3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid;(3S)-3-(2-methylphenyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid is Cc1ccccc1-c1nc(C(=O)N[C@@H](CC(=O)O)c2ccccc2)cs1.Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1csc(-c2ccc(C(F)(F)F)cc2)n1.

What is the InChIKey of (3S)-3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid;(3S)-3-(2-methylphenyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid?

The InChIKey is MPFWUHZLWNJEGG-QSZVZPBDSA-N. The full InChI is InChI=1S/C21H17F3N2O3S.C20H18N2O3S/c1-12-4-2-3-5-15(12)16(10-18(27)28)25-19(29)17-11-30-20(26-17)13-6-8-14(9-7-13)21(22,23)24;1-13-7-5-6-10-15(13)20-22-17(12-26-20)19(25)21-16(11-18(23)24)14-8-3-2-4-9-14/h2-9,11,16H,10H2,1H3,(H,25,29)(H,27,28);2-10,12,16H,11H2,1H3,(H,21,25)(H,23,24)/t2*16-/m00/s1.

What are the key properties of (3S)-3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid;(3S)-3-(2-methylphenyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid?

(3S)-3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid;(3S)-3-(2-methylphenyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid has a molecular weight of 800.88 g/mol, XLogP of 9.15, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid;(3S)-3-(2-methylphenyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 159631973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).