sodium 3-[[[3-(2-chlorophenyl)phenyl]-(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoate

C23H21ClN3NaO5 — CID 175562722

IUPACsodium 3-[[[3-(2-chlorophenyl)phenyl]-(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoate
SMILESCC1=CN(C)C(=O)C(N(C(=O)NCCC(=O)[O-])c2cccc(-c3ccccc3Cl)c2)C1=O.[Na+]
InChIInChI=1S/C23H22ClN3O5.Na/c1-14-13-26(2)22(31)20(21(14)30)27(23(32)25-11-10-19(28)29)16-7-5-6-15(12-16)17-8-3-4-9-18(17)24;/h3-9,12-13,20H,10-11H2,1-2H3,(H,25,32)(H,28,29);/q;+1/p-1
InChIKeyNSEYBQNVSWGSQB-UHFFFAOYSA-M
MW477.88 g/mol
LogP-1.02
Rot. Bonds6

About sodium 3-[[[3-(2-chlorophenyl)phenyl]-(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoate

sodium 3-[[[3-(2-chlorophenyl)phenyl]-(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoate (PubChem CID 175562722) has the molecular formula C23H21ClN3NaO5 and a molecular weight of 477.88 g/mol. Its IUPAC name is sodium 3-[[[3-(2-chlorophenyl)phenyl]-(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoate.

Molecular Properties

Compound Namesodium 3-[[[3-(2-chlorophenyl)phenyl]-(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoate
PubChem CID175562722
Molecular FormulaC23H21ClN3NaO5
Molecular Weight477.88 g/mol
Exact Mass477.11
IUPAC Namesodium 3-[[[3-(2-chlorophenyl)phenyl]-(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoate
SMILESCC1=CN(C)C(=O)C(N(C(=O)NCCC(=O)[O-])c2cccc(-c3ccccc3Cl)c2)C1=O.[Na+]
InChIInChI=1S/C23H22ClN3O5.Na/c1-14-13-26(2)22(31)20(21(14)30)27(23(32)25-11-10-19(28)29)16-7-5-6-15(12-16)17-8-3-4-9-18(17)24;/h3-9,12-13,20H,10-11H2,1-2H3,(H,25,32)(H,28,29);/q;+1/p-1
InChIKeyNSEYBQNVSWGSQB-UHFFFAOYSA-M
XLogP-1.02
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.88
LogP ≤ 5-1.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[[[3-(2-chlorophenyl)phenyl]-(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoate?
The IUPAC name of sodium 3-[[[3-(2-chlorophenyl)phenyl]-(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoate (CID 175562722) is sodium 3-[[[3-(2-chlorophenyl)phenyl]-(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoate.
What is the SMILES notation for sodium 3-[[[3-(2-chlorophenyl)phenyl]-(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoate?
The canonical SMILES for sodium 3-[[[3-(2-chlorophenyl)phenyl]-(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoate is CC1=CN(C)C(=O)C(N(C(=O)NCCC(=O)[O-])c2cccc(-c3ccccc3Cl)c2)C1=O.[Na+].
What is the InChIKey of sodium 3-[[[3-(2-chlorophenyl)phenyl]-(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoate?
The InChIKey is NSEYBQNVSWGSQB-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H22ClN3O5.Na/c1-14-13-26(2)22(31)20(21(14)30)27(23(32)25-11-10-19(28)29)16-7-5-6-15(12-16)17-8-3-4-9-18(17)24;/h3-9,12-13,20H,10-11H2,1-2H3,(H,25,32)(H,28,29);/q;+1/p-1.
What are the key properties of sodium 3-[[[3-(2-chlorophenyl)phenyl]-(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoate?
sodium 3-[[[3-(2-chlorophenyl)phenyl]-(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoate has a molecular weight of 477.88 g/mol, XLogP of -1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[[[3-(2-chlorophenyl)phenyl]-(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoate is sourced from PubChem (CID 175562722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).