(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid

C23H19ClF3N3O6 — CID 66768240

IUPAC(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)Nc1c(O)ccn(Cc2ccccc2Cl)c1=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C23H19ClF3N3O6/c24-16-7-2-1-4-14(16)12-30-9-8-18(31)20(21(30)34)29-22(35)28-17(11-19(32)33)13-5-3-6-15(10-13)36-23(25,26)27/h1-10,17,31H,11-12H2,(H,32,33)(H2,28,29,35)/t17-/m0/s1
InChIKeyYFWRMTSBTSFGCS-KRWDZBQOSA-N
MW525.87 g/mol
LogP4.49
Rot. Bonds8

About (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid

(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 66768240) has the molecular formula C23H19ClF3N3O6 and a molecular weight of 525.87 g/mol. Its IUPAC name is (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
PubChem CID66768240
Molecular FormulaC23H19ClF3N3O6
Molecular Weight525.87 g/mol
Exact Mass525.09
IUPAC Name(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)Nc1c(O)ccn(Cc2ccccc2Cl)c1=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C23H19ClF3N3O6/c24-16-7-2-1-4-14(16)12-30-9-8-18(31)20(21(30)34)29-22(35)28-17(11-19(32)33)13-5-3-6-15(10-13)36-23(25,26)27/h1-10,17,31H,11-12H2,(H,32,33)(H2,28,29,35)/t17-/m0/s1
InChIKeyYFWRMTSBTSFGCS-KRWDZBQOSA-N
XLogP4.49
TPSA129.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.87
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?
The IUPAC name of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid (CID 66768240) is (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid is O=C(O)C[C@H](NC(=O)Nc1c(O)ccn(Cc2ccccc2Cl)c1=O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?
The InChIKey is YFWRMTSBTSFGCS-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H19ClF3N3O6/c24-16-7-2-1-4-14(16)12-30-9-8-18(31)20(21(30)34)29-22(35)28-17(11-19(32)33)13-5-3-6-15(10-13)36-23(25,26)27/h1-10,17,31H,11-12H2,(H,32,33)(H2,28,29,35)/t17-/m0/s1.
What are the key properties of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 525.87 g/mol, XLogP of 4.49, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 66768240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).