(3S)-3-[4-[(1R)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid

C23H27F3N2O4 — CID 146422177

About (3S)-3-[4-[(1R)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid

(3S)-3-[4-[(1R)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid (PubChem CID 146422177) has the molecular formula C23H27F3N2O4 and a molecular weight of 452.47 g/mol. Its IUPAC name is (3S)-3-[4-[(1R)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[4-[(1R)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
• PubChem CID: 146422177
• Molecular Formula: C23H27F3N2O4
• Molecular Weight: 452.47 g/mol
• Exact Mass: 452.19
• IUPAC Name: (3S)-3-[4-[(1R)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
• SMILES: CCO[C@H](c1ccc([C@@H](CC)CC(=O)O)cc1NC(=O)Nc1ccc(C)cc1)C(F)(F)F
• InChI: InChI=1S/C23H27F3N2O4/c1-4-15(13-20(29)30)16-8-11-18(21(32-5-2)23(24,25)26)19(12-16)28-22(31)27-17-9-6-14(3)7-10-17/h6-12,15,21H,4-5,13H2,1-3H3,(H,29,30)(H2,27,28,31)/t15-,21+/m0/s1
• InChIKey: VCYHKXXCAZDCCA-YCRPNKLZSA-N
• XLogP: 6.25
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.47
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(1R)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid?

The IUPAC name of (3S)-3-[4-[(1R)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid (CID 146422177) is (3S)-3-[4-[(1R)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid.

What is the SMILES notation for (3S)-3-[4-[(1R)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid?

The canonical SMILES for (3S)-3-[4-[(1R)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid is CCO[C@H](c1ccc([C@@H](CC)CC(=O)O)cc1NC(=O)Nc1ccc(C)cc1)C(F)(F)F.

What is the InChIKey of (3S)-3-[4-[(1R)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid?

The InChIKey is VCYHKXXCAZDCCA-YCRPNKLZSA-N. The full InChI is InChI=1S/C23H27F3N2O4/c1-4-15(13-20(29)30)16-8-11-18(21(32-5-2)23(24,25)26)19(12-16)28-22(31)27-17-9-6-14(3)7-10-17/h6-12,15,21H,4-5,13H2,1-3H3,(H,29,30)(H2,27,28,31)/t15-,21+/m0/s1.

What are the key properties of (3S)-3-[4-[(1R)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid?

(3S)-3-[4-[(1R)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid has a molecular weight of 452.47 g/mol, XLogP of 6.25, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-[(1R)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid is sourced from PubChem (CID 146422177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).