sodium;(3S)-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoic acid;hydride

C23H23FN3NaO5 — CID 175562890

IUPACsodium;(3S)-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoic acid;hydride
SMILESCC1=CC(=O)C(NC(=O)N[C@@H](CC(=O)O)c2cccc(-c3ccccc3)c2F)C(=O)N1C.[H-].[Na+]
InChIInChI=1S/C23H22FN3O5.Na.H/c1-13-11-18(28)21(22(31)27(13)2)26-23(32)25-17(12-19(29)30)16-10-6-9-15(20(16)24)14-7-4-3-5-8-14;;/h3-11,17,21H,12H2,1-2H3,(H,29,30)(H2,25,26,32);;/q;+1;-1/t17-,21?;;/m0../s1
InChIKeyWRAHQXBRSBGNCS-BTXBZZIISA-N
MW463.44 g/mol
LogP-0.26
Rot. Bonds6

About sodium;(3S)-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoic acid;hydride

sodium;(3S)-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoic acid;hydride (PubChem CID 175562890) has the molecular formula C23H23FN3NaO5 and a molecular weight of 463.44 g/mol. Its IUPAC name is sodium;(3S)-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoic acid;hydride.

Molecular Properties

Compound Namesodium;(3S)-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoic acid;hydride
PubChem CID175562890
Molecular FormulaC23H23FN3NaO5
Molecular Weight463.44 g/mol
Exact Mass463.15
IUPAC Namesodium;(3S)-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoic acid;hydride
SMILESCC1=CC(=O)C(NC(=O)N[C@@H](CC(=O)O)c2cccc(-c3ccccc3)c2F)C(=O)N1C.[H-].[Na+]
InChIInChI=1S/C23H22FN3O5.Na.H/c1-13-11-18(28)21(22(31)27(13)2)26-23(32)25-17(12-19(29)30)16-10-6-9-15(20(16)24)14-7-4-3-5-8-14;;/h3-11,17,21H,12H2,1-2H3,(H,29,30)(H2,25,26,32);;/q;+1;-1/t17-,21?;;/m0../s1
InChIKeyWRAHQXBRSBGNCS-BTXBZZIISA-N
XLogP-0.26
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoic acid
CID 175002162
sodium (3S)-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoate
CID 175930013
(3S)-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[5-fluoro-2-methyl-3-(2-methylphenyl)phenyl]propanoic acid
CID 175002589
3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methoxyphenyl)phenyl]propanoic acid
CID 175002062
3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]propanoic acid
CID 175004678
(3S)-3-(2-fluoro-5-phenylphenyl)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175563111
(3S)-3-[5-(2,6-dimethylphenyl)-2-fluorophenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175929991
3-(2-methoxy-5-phenylphenyl)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175002663
sodium (3S)-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-5-phenylphenyl)propanoate
CID 175930028
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-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175002321
3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3-fluorophenyl)phenyl]propanoic acid
CID 175002166

Frequently Asked Questions

What is the IUPAC name of sodium;(3S)-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoic acid;hydride?
The IUPAC name of sodium;(3S)-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoic acid;hydride (CID 175562890) is sodium;(3S)-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoic acid;hydride.
What is the SMILES notation for sodium;(3S)-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoic acid;hydride?
The canonical SMILES for sodium;(3S)-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoic acid;hydride is CC1=CC(=O)C(NC(=O)N[C@@H](CC(=O)O)c2cccc(-c3ccccc3)c2F)C(=O)N1C.[H-].[Na+].
What is the InChIKey of sodium;(3S)-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoic acid;hydride?
The InChIKey is WRAHQXBRSBGNCS-BTXBZZIISA-N. The full InChI is InChI=1S/C23H22FN3O5.Na.H/c1-13-11-18(28)21(22(31)27(13)2)26-23(32)25-17(12-19(29)30)16-10-6-9-15(20(16)24)14-7-4-3-5-8-14;;/h3-11,17,21H,12H2,1-2H3,(H,29,30)(H2,25,26,32);;/q;+1;-1/t17-,21?;;/m0../s1.
What are the key properties of sodium;(3S)-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoic acid;hydride?
sodium;(3S)-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoic acid;hydride has a molecular weight of 463.44 g/mol, XLogP of -0.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(3S)-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoic acid;hydride is sourced from PubChem (CID 175562890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).