(3S)-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid

C22H18F3N3O5 — CID 135365940

IUPAC(3S)-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]-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)ccc2F)c1=O
InChIInChI=1S/C22H18F3N3O5/c1-28-7-6-18(29)20(21(28)32)27-22(33)26-17(10-19(30)31)14-8-11(2-5-15(14)24)13-4-3-12(23)9-16(13)25/h2-9,17,29H,10H2,1H3,(H,30,31)(H2,26,27,33)/t17-/m0/s1
InChIKeyMXFFTJNMDYYDFB-KRWDZBQOSA-N
MW461.40 g/mol
LogP3.51
Rot. Bonds6

About (3S)-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid

(3S)-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid (PubChem CID 135365940) has the molecular formula C22H18F3N3O5 and a molecular weight of 461.40 g/mol. Its IUPAC name is (3S)-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
PubChem CID135365940
Molecular FormulaC22H18F3N3O5
Molecular Weight461.40 g/mol
Exact Mass461.12
IUPAC Name(3S)-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]-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)ccc2F)c1=O
InChIInChI=1S/C22H18F3N3O5/c1-28-7-6-18(29)20(21(28)32)27-22(33)26-17(10-19(30)31)14-8-11(2-5-15(14)24)13-4-3-12(23)9-16(13)25/h2-9,17,29H,10H2,1H3,(H,30,31)(H2,26,27,33)/t17-/m0/s1
InChIKeyMXFFTJNMDYYDFB-KRWDZBQOSA-N
XLogP3.51
TPSA120.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-(2,4-difluorophenyl)-2-fluorophenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 135365943
(3S)-3-(2-fluoro-5-phenylphenyl)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 135366111
ethyl (3S)-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate
CID 140935657
3-[5-(2,5-difluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 135366607
(3S)-3-[2-amino-5-(4-amino-2,6-dichlorophenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175929943
(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[4-(2-methylphenyl)phenyl]propanoic acid
CID 135366500
(3S)-3-[2,5-dimethyl-3-(2-methylphenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175562769
3-[3-fluoro-5-(3-methoxyphenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 135366581
(3S)-3-[3-(2,4-difluorophenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbamoylamino]propanoic acid
CID 135365793
(3S)-3-[3-(2,5-difluorophenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 135366498
3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-[(4-methylphenyl)methyl]phenyl]propanoic acid
CID 135367434
(3S)-3-amino-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]propanoic acid
CID 135366913

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
The IUPAC name of (3S)-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid (CID 135365940) is (3S)-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (3S)-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
The canonical SMILES for (3S)-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]-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)ccc2F)c1=O.
What is the InChIKey of (3S)-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
The InChIKey is MXFFTJNMDYYDFB-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H18F3N3O5/c1-28-7-6-18(29)20(21(28)32)27-22(33)26-17(10-19(30)31)14-8-11(2-5-15(14)24)13-4-3-12(23)9-16(13)25/h2-9,17,29H,10H2,1H3,(H,30,31)(H2,26,27,33)/t17-/m0/s1.
What are the key properties of (3S)-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
(3S)-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid has a molecular weight of 461.40 g/mol, XLogP of 3.51, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 135365940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).