sodium (3S)-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoate

C23H21FN3NaO5 — CID 175930013

IUPACsodium (3S)-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoate
SMILESCC1=CC(=O)C(NC(=O)N[C@@H](CC(=O)[O-])c2cccc(-c3ccccc3)c2F)C(=O)N1C.[Na+]
InChIInChI=1S/C23H22FN3O5.Na/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/p-1/t17-,21?;/m0./s1
InChIKeyWYECYEQBZLVWFQ-JJTBHEEUSA-M
MW461.43 g/mol
LogP-1.71
Rot. Bonds6

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

sodium (3S)-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoate (PubChem CID 175930013) has the molecular formula C23H21FN3NaO5 and a molecular weight of 461.43 g/mol. Its IUPAC name is sodium (3S)-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoate.

Molecular Properties

Compound Namesodium (3S)-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoate
PubChem CID175930013
Molecular FormulaC23H21FN3NaO5
Molecular Weight461.43 g/mol
Exact Mass461.14
IUPAC Namesodium (3S)-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoate
SMILESCC1=CC(=O)C(NC(=O)N[C@@H](CC(=O)[O-])c2cccc(-c3ccccc3)c2F)C(=O)N1C.[Na+]
InChIInChI=1S/C23H22FN3O5.Na/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/p-1/t17-,21?;/m0./s1
InChIKeyWYECYEQBZLVWFQ-JJTBHEEUSA-M
XLogP-1.71
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.43
LogP ≤ 5-1.71
H-Bond Donors ≤ 52
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-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoic acid;hydride
CID 175562890
3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoic acid
CID 175002162
(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
sodium (3S)-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-5-phenylphenyl)propanoate
CID 175930028
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
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-acetylphenyl)phenyl]-3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoate
CID 175562864
sodium (3S)-3-[3-methoxy-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoate
CID 175930016
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)propanoate?
The IUPAC name of sodium (3S)-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoate (CID 175930013) is sodium (3S)-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoate.
What is the SMILES notation for sodium (3S)-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoate?
The canonical SMILES for sodium (3S)-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoate is CC1=CC(=O)C(NC(=O)N[C@@H](CC(=O)[O-])c2cccc(-c3ccccc3)c2F)C(=O)N1C.[Na+].
What is the InChIKey of sodium (3S)-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoate?
The InChIKey is WYECYEQBZLVWFQ-JJTBHEEUSA-M. The full InChI is InChI=1S/C23H22FN3O5.Na/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/p-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)propanoate?
sodium (3S)-3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-(2-fluoro-3-phenylphenyl)propanoate has a molecular weight of 461.43 g/mol, XLogP of -1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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)propanoate is sourced from PubChem (CID 175930013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).