(3S)-3-[3-(2,4-difluorophenoxy)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid

C22H19F2N3O6 — CID 175492608

IUPAC(3S)-3-[3-(2,4-difluorophenoxy)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
SMILESCN1C=CC(=O)C(NC(=O)N[C@@H](CC(=O)O)c2cccc(Oc3ccc(F)cc3F)c2)C1=O
InChIInChI=1S/C22H19F2N3O6/c1-27-8-7-17(28)20(21(27)31)26-22(32)25-16(11-19(29)30)12-3-2-4-14(9-12)33-18-6-5-13(23)10-15(18)24/h2-10,16,20H,11H2,1H3,(H,29,30)(H2,25,26,32)/t16-,20?/m0/s1
InChIKeyFUCPLAJEQDKPFZ-DJZRFWRSSA-N
MW459.41 g/mol
LogP2.50
Rot. Bonds7

About (3S)-3-[3-(2,4-difluorophenoxy)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid

(3S)-3-[3-(2,4-difluorophenoxy)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid (PubChem CID 175492608) has the molecular formula C22H19F2N3O6 and a molecular weight of 459.41 g/mol. Its IUPAC name is (3S)-3-[3-(2,4-difluorophenoxy)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-(2,4-difluorophenoxy)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
PubChem CID175492608
Molecular FormulaC22H19F2N3O6
Molecular Weight459.41 g/mol
Exact Mass459.12
IUPAC Name(3S)-3-[3-(2,4-difluorophenoxy)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
SMILESCN1C=CC(=O)C(NC(=O)N[C@@H](CC(=O)O)c2cccc(Oc3ccc(F)cc3F)c2)C1=O
InChIInChI=1S/C22H19F2N3O6/c1-27-8-7-17(28)20(21(27)31)26-22(32)25-16(11-19(29)30)12-3-2-4-14(9-12)33-18-6-5-13(23)10-15(18)24/h2-10,16,20H,11H2,1H3,(H,29,30)(H2,25,26,32)/t16-,20?/m0/s1
InChIKeyFUCPLAJEQDKPFZ-DJZRFWRSSA-N
XLogP2.50
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.41
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175002321
sodium;(3S)-3-[3-fluoro-5-(3-methoxyphenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid;hydride
CID 175002527
(3S)-3-[3-(3-chlorophenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175563044
3-(3-methoxy-5-phenylphenyl)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175002334
(3S)-3-[3-(6-methoxy-3-pyridinyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175562880
sodium;hydride;(3S)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-[[2-(trifluoromethyl)phenyl]methyl]phenyl]propanoic acid
CID 175033110
(3S)-3-(2-fluoro-5-phenylphenyl)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175563111
3-(2-methoxy-5-phenylphenyl)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175002663
(3S)-3-[5-(2,6-dimethylphenyl)-2-fluorophenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175929991
sodium;3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid;hydride
CID 175005731
3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[4-[(4-methylphenyl)methyl]phenyl]propanoic acid
CID 175025991
3-[3-(2,5-difluorophenyl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175004687

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(2,4-difluorophenoxy)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid?
The IUPAC name of (3S)-3-[3-(2,4-difluorophenoxy)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid (CID 175492608) is (3S)-3-[3-(2,4-difluorophenoxy)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (3S)-3-[3-(2,4-difluorophenoxy)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid?
The canonical SMILES for (3S)-3-[3-(2,4-difluorophenoxy)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid is CN1C=CC(=O)C(NC(=O)N[C@@H](CC(=O)O)c2cccc(Oc3ccc(F)cc3F)c2)C1=O.
What is the InChIKey of (3S)-3-[3-(2,4-difluorophenoxy)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid?
The InChIKey is FUCPLAJEQDKPFZ-DJZRFWRSSA-N. The full InChI is InChI=1S/C22H19F2N3O6/c1-27-8-7-17(28)20(21(27)31)26-22(32)25-16(11-19(29)30)12-3-2-4-14(9-12)33-18-6-5-13(23)10-15(18)24/h2-10,16,20H,11H2,1H3,(H,29,30)(H2,25,26,32)/t16-,20?/m0/s1.
What are the key properties of (3S)-3-[3-(2,4-difluorophenoxy)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid?
(3S)-3-[3-(2,4-difluorophenoxy)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid has a molecular weight of 459.41 g/mol, XLogP of 2.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(2,4-difluorophenoxy)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 175492608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).