(3S)-3-[[1-[[2-chloro-6-(2,2,2-trifluoroethoxy)phenyl]methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid

C27H27ClF3N3O7 — CID 66768519

About (3S)-3-[[1-[[2-chloro-6-(2,2,2-trifluoroethoxy)phenyl]methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid

(3S)-3-[[1-[[2-chloro-6-(2,2,2-trifluoroethoxy)phenyl]methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid (PubChem CID 66768519) has the molecular formula C27H27ClF3N3O7 and a molecular weight of 597.97 g/mol. Its IUPAC name is (3S)-3-[[1-[[2-chloro-6-(2,2,2-trifluoroethoxy)phenyl]methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[1-[[2-chloro-6-(2,2,2-trifluoroethoxy)phenyl]methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid
• PubChem CID: 66768519
• Molecular Formula: C27H27ClF3N3O7
• Molecular Weight: 597.97 g/mol
• Exact Mass: 597.15
• IUPAC Name: (3S)-3-[[1-[[2-chloro-6-(2,2,2-trifluoroethoxy)phenyl]methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid
• SMILES: CCOc1cccc([C@H](CC(=O)O)NC(=O)Nc2c(O)c(C)cn(Cc3c(Cl)cccc3OCC(F)(F)F)c2=O)c1
• InChI: InChI=1S/C27H27ClF3N3O7/c1-3-40-17-7-4-6-16(10-17)20(11-22(35)36)32-26(39)33-23-24(37)15(2)12-34(25(23)38)13-18-19(28)8-5-9-21(18)41-14-27(29,30)31/h4-10,12,20,37H,3,11,13-14H2,1-2H3,(H,35,36)(H2,32,33,39)/t20-/m0/s1
• InChIKey: WJXZSTJOSWDLMT-FQEVSTJZSA-N
• XLogP: 5.24
• TPSA: 139.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.97
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[[2-chloro-6-(2,2,2-trifluoroethoxy)phenyl]methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid?

The IUPAC name of (3S)-3-[[1-[[2-chloro-6-(2,2,2-trifluoroethoxy)phenyl]methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid (CID 66768519) is (3S)-3-[[1-[[2-chloro-6-(2,2,2-trifluoroethoxy)phenyl]methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid.

What is the SMILES notation for (3S)-3-[[1-[[2-chloro-6-(2,2,2-trifluoroethoxy)phenyl]methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid?

The canonical SMILES for (3S)-3-[[1-[[2-chloro-6-(2,2,2-trifluoroethoxy)phenyl]methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid is CCOc1cccc([C@H](CC(=O)O)NC(=O)Nc2c(O)c(C)cn(Cc3c(Cl)cccc3OCC(F)(F)F)c2=O)c1.

What is the InChIKey of (3S)-3-[[1-[[2-chloro-6-(2,2,2-trifluoroethoxy)phenyl]methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid?

The InChIKey is WJXZSTJOSWDLMT-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H27ClF3N3O7/c1-3-40-17-7-4-6-16(10-17)20(11-22(35)36)32-26(39)33-23-24(37)15(2)12-34(25(23)38)13-18-19(28)8-5-9-21(18)41-14-27(29,30)31/h4-10,12,20,37H,3,11,13-14H2,1-2H3,(H,35,36)(H2,32,33,39)/t20-/m0/s1.

What are the key properties of (3S)-3-[[1-[[2-chloro-6-(2,2,2-trifluoroethoxy)phenyl]methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid?

(3S)-3-[[1-[[2-chloro-6-(2,2,2-trifluoroethoxy)phenyl]methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid has a molecular weight of 597.97 g/mol, XLogP of 5.24, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[1-[[2-chloro-6-(2,2,2-trifluoroethoxy)phenyl]methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid is sourced from PubChem (CID 66768519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).