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

C23H22FN3O6 — CID 175002321

IUPAC(3S)-3-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
SMILESCOc1cccc(-c2cc([C@H](CC(=O)O)NC(=O)NC3C(=O)C=CN(C)C3=O)ccc2F)c1
InChIInChI=1S/C23H22FN3O6/c1-27-9-8-19(28)21(22(27)31)26-23(32)25-18(12-20(29)30)14-6-7-17(24)16(11-14)13-4-3-5-15(10-13)33-2/h3-11,18,21H,12H2,1-2H3,(H,29,30)(H2,25,26,32)/t18-,21?/m0/s1
InChIKeyNJHNWLFCKDGKMT-YMXDCFFPSA-N
MW455.44 g/mol
LogP2.24
Rot. Bonds7

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

(3S)-3-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid (PubChem CID 175002321) has the molecular formula C23H22FN3O6 and a molecular weight of 455.44 g/mol. Its IUPAC name is (3S)-3-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
PubChem CID175002321
Molecular FormulaC23H22FN3O6
Molecular Weight455.44 g/mol
Exact Mass455.15
IUPAC Name(3S)-3-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
SMILESCOc1cccc(-c2cc([C@H](CC(=O)O)NC(=O)NC3C(=O)C=CN(C)C3=O)ccc2F)c1
InChIInChI=1S/C23H22FN3O6/c1-27-9-8-19(28)21(22(27)31)26-23(32)25-18(12-20(29)30)14-6-7-17(24)16(11-14)13-4-3-5-15(10-13)33-2/h3-11,18,21H,12H2,1-2H3,(H,29,30)(H2,25,26,32)/t18-,21?/m0/s1
InChIKeyNJHNWLFCKDGKMT-YMXDCFFPSA-N
XLogP2.24
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 52.24
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

sodium;(3S)-3-[3-fluoro-5-(3-methoxyphenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid;hydride
CID 175002527
3-(3-methoxy-5-phenylphenyl)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175002334
(3S)-3-[3-(3-chlorophenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175563044
(3S)-3-[3-(6-methoxy-3-pyridinyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175562880
(3S)-3-[3-(2,4-difluorophenoxy)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175492608
(3S)-3-(2-fluoro-5-phenylphenyl)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175563111
sodium (3S)-3-[3-methoxy-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoate
CID 175930016
3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methoxyphenyl)phenyl]propanoic acid
CID 175002062
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
3-[3-(2,5-difluorophenyl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175004687
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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid?
The IUPAC name of (3S)-3-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid (CID 175002321) is (3S)-3-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (3S)-3-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid?
The canonical SMILES for (3S)-3-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid is COc1cccc(-c2cc([C@H](CC(=O)O)NC(=O)NC3C(=O)C=CN(C)C3=O)ccc2F)c1.
What is the InChIKey of (3S)-3-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid?
The InChIKey is NJHNWLFCKDGKMT-YMXDCFFPSA-N. The full InChI is InChI=1S/C23H22FN3O6/c1-27-9-8-19(28)21(22(27)31)26-23(32)25-18(12-20(29)30)14-6-7-17(24)16(11-14)13-4-3-5-15(10-13)33-2/h3-11,18,21H,12H2,1-2H3,(H,29,30)(H2,25,26,32)/t18-,21?/m0/s1.
What are the key properties of (3S)-3-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid?
(3S)-3-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid has a molecular weight of 455.44 g/mol, XLogP of 2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 175002321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).