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

C20H18FN3O5S — CID 135365742

IUPAC3-[5-(3-fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
SMILESCn1ccc(O)c(NC(=O)NC(CC(=O)O)c2ccc(-c3cccc(F)c3)s2)c1=O
InChIInChI=1S/C20H18FN3O5S/c1-24-8-7-14(25)18(19(24)28)23-20(29)22-13(10-17(26)27)16-6-5-15(30-16)11-3-2-4-12(21)9-11/h2-9,13,25H,10H2,1H3,(H,26,27)(H2,22,23,29)
InChIKeyACNSBHLIDANAGH-UHFFFAOYSA-N
MW431.45 g/mol
LogP3.30
Rot. Bonds6

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

3-[5-(3-fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid (PubChem CID 135365742) has the molecular formula C20H18FN3O5S and a molecular weight of 431.45 g/mol. Its IUPAC name is 3-[5-(3-fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[5-(3-fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
PubChem CID135365742
Molecular FormulaC20H18FN3O5S
Molecular Weight431.45 g/mol
Exact Mass431.10
IUPAC Name3-[5-(3-fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
SMILESCn1ccc(O)c(NC(=O)NC(CC(=O)O)c2ccc(-c3cccc(F)c3)s2)c1=O
InChIInChI=1S/C20H18FN3O5S/c1-24-8-7-14(25)18(19(24)28)23-20(29)22-13(10-17(26)27)16-6-5-15(30-16)11-3-2-4-12(21)9-11/h2-9,13,25H,10H2,1H3,(H,26,27)(H2,22,23,29)
InChIKeyACNSBHLIDANAGH-UHFFFAOYSA-N
XLogP3.30
TPSA120.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 9808403
(3S)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]-3-(4-fluorophenyl)propanoic acid
CID 9828456
5-fluoro-3-[[(2S)-1-(3-methyl-5-phenylthiophene-2-carbonyl)piperidine-2-carbonyl]amino]-4-oxopentanoic acid
CID 10183036
3-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-3-thiophen-3-ylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 11511660
3-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-3-thiophen-2-ylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 11720249
(3S)-3-[[1-[(2-fluorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 57262669
(3S)-3-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-3-thiophen-2-ylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 58674960
(3S)-3-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 66768159
(3S)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-oxo-1-(thiophen-2-ylmethyl)pyridin-3-yl]carbamoylamino]propanoic acid
CID 66768162
(3S)-3-(3-fluorophenyl)-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]propanoic acid
CID 66768423
(3S)-3-(4-fluorophenyl)-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]propanoic acid
CID 66768807
(3S)-3-[[2-oxo-1-(thiophen-2-ylmethyl)pyridin-3-yl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 66768888

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
The IUPAC name of 3-[5-(3-fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid (CID 135365742) is 3-[5-(3-fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[5-(3-fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
The canonical SMILES for 3-[5-(3-fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid is Cn1ccc(O)c(NC(=O)NC(CC(=O)O)c2ccc(-c3cccc(F)c3)s2)c1=O.
What is the InChIKey of 3-[5-(3-fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
The InChIKey is ACNSBHLIDANAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O5S/c1-24-8-7-14(25)18(19(24)28)23-20(29)22-13(10-17(26)27)16-6-5-15(30-16)11-3-2-4-12(21)9-11/h2-9,13,25H,10H2,1H3,(H,26,27)(H2,22,23,29).
What are the key properties of 3-[5-(3-fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
3-[5-(3-fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid has a molecular weight of 431.45 g/mol, XLogP of 3.30, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 135365742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).