(3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid

C20H17F2N3O5S — CID 135365797

IUPAC(3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
SMILESCn1ccc(O)c(NC(=O)N[C@@H](CC(=O)O)c2cc(-c3ccc(F)cc3F)cs2)c1=O
InChIInChI=1S/C20H17F2N3O5S/c1-25-5-4-15(26)18(19(25)29)24-20(30)23-14(8-17(27)28)16-6-10(9-31-16)12-3-2-11(21)7-13(12)22/h2-7,9,14,26H,8H2,1H3,(H,27,28)(H2,23,24,30)/t14-/m0/s1
InChIKeyWVCRTRZWOOJSJC-AWEZNQCLSA-N
MW449.44 g/mol
LogP3.44
Rot. Bonds6

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

(3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid (PubChem CID 135365797) has the molecular formula C20H17F2N3O5S and a molecular weight of 449.44 g/mol. Its IUPAC name is (3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
PubChem CID135365797
Molecular FormulaC20H17F2N3O5S
Molecular Weight449.44 g/mol
Exact Mass449.09
IUPAC Name(3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
SMILESCn1ccc(O)c(NC(=O)N[C@@H](CC(=O)O)c2cc(-c3ccc(F)cc3F)cs2)c1=O
InChIInChI=1S/C20H17F2N3O5S/c1-25-5-4-15(26)18(19(25)29)24-20(30)23-14(8-17(27)28)16-6-10(9-31-16)12-3-2-11(21)7-13(12)22/h2-7,9,14,26H,8H2,1H3,(H,27,28)(H2,23,24,30)/t14-/m0/s1
InChIKeyWVCRTRZWOOJSJC-AWEZNQCLSA-N
XLogP3.44
TPSA120.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 53.44
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
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-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-3-thiophen-2-ylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 58674960
(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
(3S)-3-[[2-oxo-1-(thiophen-2-ylmethyl)pyridin-3-yl]carbamoylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 66768970
(R)-3-(1-(3,4-difluorobenzyl)-2-oxo-1,2-dihydropyridine-3-carboxamido)-3-(thiophen-2-yl)propanoic acid
CID 68607579
3-[[1-[(3,4-Difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid
CID 68607582

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
The IUPAC name of (3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid (CID 135365797) is (3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
The canonical SMILES for (3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid is Cn1ccc(O)c(NC(=O)N[C@@H](CC(=O)O)c2cc(-c3ccc(F)cc3F)cs2)c1=O.
What is the InChIKey of (3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
The InChIKey is WVCRTRZWOOJSJC-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H17F2N3O5S/c1-25-5-4-15(26)18(19(25)29)24-20(30)23-14(8-17(27)28)16-6-10(9-31-16)12-3-2-11(21)7-13(12)22/h2-7,9,14,26H,8H2,1H3,(H,27,28)(H2,23,24,30)/t14-/m0/s1.
What are the key properties of (3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
(3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid has a molecular weight of 449.44 g/mol, XLogP of 3.44, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(2,4-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 135365797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).