(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid

C24H21ClF3N3O6 — CID 66768402

IUPAC(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
SMILESCc1cn(Cc2ccccc2Cl)c(=O)c(NC(=O)N[C@@H](CC(=O)O)c2ccc(OC(F)(F)F)cc2)c1O
InChIInChI=1S/C24H21ClF3N3O6/c1-13-11-31(12-15-4-2-3-5-17(15)25)22(35)20(21(13)34)30-23(36)29-18(10-19(32)33)14-6-8-16(9-7-14)37-24(26,27)28/h2-9,11,18,34H,10,12H2,1H3,(H,32,33)(H2,29,30,36)/t18-/m0/s1
InChIKeySQXNPIMCQRXESM-SFHVURJKSA-N
MW539.89 g/mol
LogP4.80
Rot. Bonds8

About (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid

(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 66768402) has the molecular formula C24H21ClF3N3O6 and a molecular weight of 539.89 g/mol. Its IUPAC name is (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
PubChem CID66768402
Molecular FormulaC24H21ClF3N3O6
Molecular Weight539.89 g/mol
Exact Mass539.11
IUPAC Name(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
SMILESCc1cn(Cc2ccccc2Cl)c(=O)c(NC(=O)N[C@@H](CC(=O)O)c2ccc(OC(F)(F)F)cc2)c1O
InChIInChI=1S/C24H21ClF3N3O6/c1-13-11-31(12-15-4-2-3-5-17(15)25)22(35)20(21(13)34)30-23(36)29-18(10-19(32)33)14-6-8-16(9-7-14)37-24(26,27)28/h2-9,11,18,34H,10,12H2,1H3,(H,32,33)(H2,29,30,36)/t18-/m0/s1
InChIKeySQXNPIMCQRXESM-SFHVURJKSA-N
XLogP4.80
TPSA129.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.89
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The IUPAC name of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid (CID 66768402) is (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid is Cc1cn(Cc2ccccc2Cl)c(=O)c(NC(=O)N[C@@H](CC(=O)O)c2ccc(OC(F)(F)F)cc2)c1O.
What is the InChIKey of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The InChIKey is SQXNPIMCQRXESM-SFHVURJKSA-N. The full InChI is InChI=1S/C24H21ClF3N3O6/c1-13-11-31(12-15-4-2-3-5-17(15)25)22(35)20(21(13)34)30-23(36)29-18(10-19(32)33)14-6-8-16(9-7-14)37-24(26,27)28/h2-9,11,18,34H,10,12H2,1H3,(H,32,33)(H2,29,30,36)/t18-/m0/s1.
What are the key properties of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 539.89 g/mol, XLogP of 4.80, 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-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 66768402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).