3-[[[3-(2,4-difluorophenyl)phenyl]-[(3S)-1-ethyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid

C23H21F2N3O5 — CID 175004688

IUPAC3-[[[3-(2,4-difluorophenyl)phenyl]-[(3S)-1-ethyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid
SMILESCCN1C=CC(=O)[C@H](N(C(=O)NCCC(=O)O)c2cccc(-c3ccc(F)cc3F)c2)C1=O
InChIInChI=1S/C23H21F2N3O5/c1-2-27-11-9-19(29)21(22(27)32)28(23(33)26-10-8-20(30)31)16-5-3-4-14(12-16)17-7-6-15(24)13-18(17)25/h3-7,9,11-13,21H,2,8,10H2,1H3,(H,26,33)(H,30,31)/t21-/m0/s1
InChIKeyPGNZLZSVOAHOSU-NRFANRHFSA-N
MW457.43 g/mol
LogP2.94
Rot. Bonds7

About 3-[[[3-(2,4-difluorophenyl)phenyl]-[(3S)-1-ethyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid

3-[[[3-(2,4-difluorophenyl)phenyl]-[(3S)-1-ethyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid (PubChem CID 175004688) has the molecular formula C23H21F2N3O5 and a molecular weight of 457.43 g/mol. Its IUPAC name is 3-[[[3-(2,4-difluorophenyl)phenyl]-[(3S)-1-ethyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[[3-(2,4-difluorophenyl)phenyl]-[(3S)-1-ethyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid
PubChem CID175004688
Molecular FormulaC23H21F2N3O5
Molecular Weight457.43 g/mol
Exact Mass457.14
IUPAC Name3-[[[3-(2,4-difluorophenyl)phenyl]-[(3S)-1-ethyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid
SMILESCCN1C=CC(=O)[C@H](N(C(=O)NCCC(=O)O)c2cccc(-c3ccc(F)cc3F)c2)C1=O
InChIInChI=1S/C23H21F2N3O5/c1-2-27-11-9-19(29)21(22(27)32)28(23(33)26-10-8-20(30)31)16-5-3-4-14(12-16)17-7-6-15(24)13-18(17)25/h3-7,9,11-13,21H,2,8,10H2,1H3,(H,26,33)(H,30,31)/t21-/m0/s1
InChIKeyPGNZLZSVOAHOSU-NRFANRHFSA-N
XLogP2.94
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[[3-(2,4-difluorophenyl)phenyl]-[(6S)-4-methyl-5,7-dioxothieno[3,2-b]pyridin-6-yl]carbamoyl]amino]propanoic acid
CID 175006248
3-[[[3-(2,4-difluorophenyl)phenyl]-[(3S)-1-methyl-4-oxo-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-3-yl]carbamoyl]amino]propanoic acid
CID 175002474
3-[[[3-(3-chlorophenyl)-4-methylphenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid
CID 175002849
3-[[[3-(6-methoxy-3-pyridinyl)phenyl]-(1-methyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoic acid
CID 175005524
3-[[[3-(2,4-difluorophenyl)phenyl]-(7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridin-6-yl)carbamoyl]amino]propanoic acid
CID 175002269
3-[[[4-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid
CID 175562795
3-[[[4-(2,6-dimethylphenyl)phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid
CID 175002153
3-[[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)-(3-pyrrol-1-ylphenyl)carbamoyl]amino]propanoic acid
CID 175004667
3-[[[3-(4-fluorophenyl)phenyl]-(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoyl]amino]propanoic acid
CID 175002379
sodium 3-[[[3-(2-chlorophenyl)phenyl]-(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoate
CID 175562722
(E)-3-[3-fluoro-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid
CID 11575170
tert-butyl 3-[[[4-(2,4-difluorophenyl)phenyl]-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoyl]amino]propanoate
CID 175005295

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-(2,4-difluorophenyl)phenyl]-[(3S)-1-ethyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[[[3-(2,4-difluorophenyl)phenyl]-[(3S)-1-ethyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid (CID 175004688) is 3-[[[3-(2,4-difluorophenyl)phenyl]-[(3S)-1-ethyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[[3-(2,4-difluorophenyl)phenyl]-[(3S)-1-ethyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[[[3-(2,4-difluorophenyl)phenyl]-[(3S)-1-ethyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid is CCN1C=CC(=O)[C@H](N(C(=O)NCCC(=O)O)c2cccc(-c3ccc(F)cc3F)c2)C1=O.
What is the InChIKey of 3-[[[3-(2,4-difluorophenyl)phenyl]-[(3S)-1-ethyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid?
The InChIKey is PGNZLZSVOAHOSU-NRFANRHFSA-N. The full InChI is InChI=1S/C23H21F2N3O5/c1-2-27-11-9-19(29)21(22(27)32)28(23(33)26-10-8-20(30)31)16-5-3-4-14(12-16)17-7-6-15(24)13-18(17)25/h3-7,9,11-13,21H,2,8,10H2,1H3,(H,26,33)(H,30,31)/t21-/m0/s1.
What are the key properties of 3-[[[3-(2,4-difluorophenyl)phenyl]-[(3S)-1-ethyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid?
3-[[[3-(2,4-difluorophenyl)phenyl]-[(3S)-1-ethyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid has a molecular weight of 457.43 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-(2,4-difluorophenyl)phenyl]-[(3S)-1-ethyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 175004688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).