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

C21H18F3N3O6S — CID 135365899

IUPAC(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]propanoic acid
SMILESCn1ccc(O)c(NC(=O)N[C@@H](CC(=O)O)c2ccc(-c3cccc(OC(F)(F)F)c3)s2)c1=O
InChIInChI=1S/C21H18F3N3O6S/c1-27-8-7-14(28)18(19(27)31)26-20(32)25-13(10-17(29)30)16-6-5-15(34-16)11-3-2-4-12(9-11)33-21(22,23)24/h2-9,13,28H,10H2,1H3,(H,29,30)(H2,25,26,32)/t13-/m0/s1
InChIKeySPUGSOSOWOLOLI-ZDUSSCGKSA-N
MW497.45 g/mol
LogP4.06
Rot. Bonds7

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

(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]propanoic acid (PubChem CID 135365899) has the molecular formula C21H18F3N3O6S and a molecular weight of 497.45 g/mol. Its IUPAC name is (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]propanoic acid
PubChem CID135365899
Molecular FormulaC21H18F3N3O6S
Molecular Weight497.45 g/mol
Exact Mass497.09
IUPAC Name(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]propanoic acid
SMILESCn1ccc(O)c(NC(=O)N[C@@H](CC(=O)O)c2ccc(-c3cccc(OC(F)(F)F)c3)s2)c1=O
InChIInChI=1S/C21H18F3N3O6S/c1-27-8-7-14(28)18(19(27)31)26-20(32)25-13(10-17(29)30)16-6-5-15(34-16)11-3-2-4-12(9-11)33-21(22,23)24/h2-9,13,28H,10H2,1H3,(H,29,30)(H2,25,26,32)/t13-/m0/s1
InChIKeySPUGSOSOWOLOLI-ZDUSSCGKSA-N
XLogP4.06
TPSA129.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.45
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (3S)-3-[5-(3-fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate
CID 140935660
3-[5-(2,5-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 135366607
3-[3-fluoro-5-(3-methoxyphenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 135366581
(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[4-methoxy-3-(3-methoxyphenyl)phenyl]propanoic acid
CID 135366538
3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(6-phenyl-2-pyridinyl)propanoic acid
CID 135366569
(3S)-3-(2-fluoro-5-phenylphenyl)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 135366111
3-[3-(fluoromethyl)-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 155424010
3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methoxyphenoxy)phenyl]propanoic acid
CID 135366811
3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(6-methoxy-2-pyridinyl)phenyl]propanoic acid
CID 135366610
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 66768240
(3S)-3-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 66768803
ethyl (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(4-methylphenoxy)phenyl]propanoate
CID 138506613

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]propanoic acid?
The IUPAC name of (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]propanoic acid (CID 135365899) is (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]propanoic acid.
What is the SMILES notation for (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]propanoic acid?
The canonical SMILES for (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]propanoic acid is Cn1ccc(O)c(NC(=O)N[C@@H](CC(=O)O)c2ccc(-c3cccc(OC(F)(F)F)c3)s2)c1=O.
What is the InChIKey of (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]propanoic acid?
The InChIKey is SPUGSOSOWOLOLI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H18F3N3O6S/c1-27-8-7-14(28)18(19(27)31)26-20(32)25-13(10-17(29)30)16-6-5-15(34-16)11-3-2-4-12(9-11)33-21(22,23)24/h2-9,13,28H,10H2,1H3,(H,29,30)(H2,25,26,32)/t13-/m0/s1.
What are the key properties of (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]propanoic acid?
(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]propanoic acid has a molecular weight of 497.45 g/mol, XLogP of 4.06, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]propanoic acid is sourced from PubChem (CID 135365899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).