sodium;(3S)-3-[3-fluoro-5-(3-methoxyphenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid;hydride

C23H23FN3NaO6 — CID 175002527

IUPACsodium;(3S)-3-[3-fluoro-5-(3-methoxyphenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid;hydride
SMILESCOc1cccc(-c2cc(F)cc([C@H](CC(=O)O)NC(=O)NC3C(=O)C=CN(C)C3=O)c2)c1.[H-].[Na+]
InChIInChI=1S/C23H22FN3O6.Na.H/c1-27-7-6-19(28)21(22(27)31)26-23(32)25-18(12-20(29)30)15-8-14(9-16(24)10-15)13-4-3-5-17(11-13)33-2;;/h3-11,18,21H,12H2,1-2H3,(H,29,30)(H2,25,26,32);;/q;+1;-1/t18-,21?;;/m0../s1
InChIKeyUJLGGDVLVKNIHE-SANRYGKWSA-N
MW479.44 g/mol
LogP-0.64
Rot. Bonds7

About sodium;(3S)-3-[3-fluoro-5-(3-methoxyphenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid;hydride

sodium;(3S)-3-[3-fluoro-5-(3-methoxyphenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid;hydride (PubChem CID 175002527) has the molecular formula C23H23FN3NaO6 and a molecular weight of 479.44 g/mol. Its IUPAC name is sodium;(3S)-3-[3-fluoro-5-(3-methoxyphenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid;hydride.

Molecular Properties

Compound Namesodium;(3S)-3-[3-fluoro-5-(3-methoxyphenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid;hydride
PubChem CID175002527
Molecular FormulaC23H23FN3NaO6
Molecular Weight479.44 g/mol
Exact Mass479.15
IUPAC Namesodium;(3S)-3-[3-fluoro-5-(3-methoxyphenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid;hydride
SMILESCOc1cccc(-c2cc(F)cc([C@H](CC(=O)O)NC(=O)NC3C(=O)C=CN(C)C3=O)c2)c1.[H-].[Na+]
InChIInChI=1S/C23H22FN3O6.Na.H/c1-27-7-6-19(28)21(22(27)31)26-23(32)25-18(12-20(29)30)15-8-14(9-16(24)10-15)13-4-3-5-17(11-13)33-2;;/h3-11,18,21H,12H2,1-2H3,(H,29,30)(H2,25,26,32);;/q;+1;-1/t18-,21?;;/m0../s1
InChIKeyUJLGGDVLVKNIHE-SANRYGKWSA-N
XLogP-0.64
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.44
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze sodium;(3S)-3-[3-fluoro-5-(3-methoxyphenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid;hydride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium;(3S)-3-[3-fluoro-5-(3-methoxyphenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid;hydride?
The IUPAC name of sodium;(3S)-3-[3-fluoro-5-(3-methoxyphenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid;hydride (CID 175002527) is sodium;(3S)-3-[3-fluoro-5-(3-methoxyphenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid;hydride.
What is the SMILES notation for sodium;(3S)-3-[3-fluoro-5-(3-methoxyphenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid;hydride?
The canonical SMILES for sodium;(3S)-3-[3-fluoro-5-(3-methoxyphenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid;hydride is COc1cccc(-c2cc(F)cc([C@H](CC(=O)O)NC(=O)NC3C(=O)C=CN(C)C3=O)c2)c1.[H-].[Na+].
What is the InChIKey of sodium;(3S)-3-[3-fluoro-5-(3-methoxyphenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid;hydride?
The InChIKey is UJLGGDVLVKNIHE-SANRYGKWSA-N. The full InChI is InChI=1S/C23H22FN3O6.Na.H/c1-27-7-6-19(28)21(22(27)31)26-23(32)25-18(12-20(29)30)15-8-14(9-16(24)10-15)13-4-3-5-17(11-13)33-2;;/h3-11,18,21H,12H2,1-2H3,(H,29,30)(H2,25,26,32);;/q;+1;-1/t18-,21?;;/m0../s1.
What are the key properties of sodium;(3S)-3-[3-fluoro-5-(3-methoxyphenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid;hydride?
sodium;(3S)-3-[3-fluoro-5-(3-methoxyphenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid;hydride has a molecular weight of 479.44 g/mol, XLogP of -0.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(3S)-3-[3-fluoro-5-(3-methoxyphenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid;hydride is sourced from PubChem (CID 175002527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).