sodium 3-[[[3-(2-chlorophenoxy)phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoate

C22H19ClN3NaO6 — CID 175492561

IUPACsodium 3-[[[3-(2-chlorophenoxy)phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoate
SMILESCN1C=CC(=O)[C@H](N(C(=O)NCCC(=O)[O-])c2cccc(Oc3ccccc3Cl)c2)C1=O.[Na+]
InChIInChI=1S/C22H20ClN3O6.Na/c1-25-12-10-17(27)20(21(25)30)26(22(31)24-11-9-19(28)29)14-5-4-6-15(13-14)32-18-8-3-2-7-16(18)23;/h2-8,10,12-13,20H,9,11H2,1H3,(H,24,31)(H,28,29);/q;+1/p-1/t20-;/m0./s1
InChIKeyQSOLLMKHUVGNHC-BDQAORGHSA-M
MW479.85 g/mol
LogP-1.28
Rot. Bonds7

About sodium 3-[[[3-(2-chlorophenoxy)phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoate

sodium 3-[[[3-(2-chlorophenoxy)phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoate (PubChem CID 175492561) has the molecular formula C22H19ClN3NaO6 and a molecular weight of 479.85 g/mol. Its IUPAC name is sodium 3-[[[3-(2-chlorophenoxy)phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoate.

Molecular Properties

Compound Namesodium 3-[[[3-(2-chlorophenoxy)phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoate
PubChem CID175492561
Molecular FormulaC22H19ClN3NaO6
Molecular Weight479.85 g/mol
Exact Mass479.09
IUPAC Namesodium 3-[[[3-(2-chlorophenoxy)phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoate
SMILESCN1C=CC(=O)[C@H](N(C(=O)NCCC(=O)[O-])c2cccc(Oc3ccccc3Cl)c2)C1=O.[Na+]
InChIInChI=1S/C22H20ClN3O6.Na/c1-25-12-10-17(27)20(21(25)30)26(22(31)24-11-9-19(28)29)14-5-4-6-15(13-14)32-18-8-3-2-7-16(18)23;/h2-8,10,12-13,20H,9,11H2,1H3,(H,24,31)(H,28,29);/q;+1/p-1/t20-;/m0./s1
InChIKeyQSOLLMKHUVGNHC-BDQAORGHSA-M
XLogP-1.28
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.85
LogP ≤ 5-1.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze sodium 3-[[[3-(2-chlorophenoxy)phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoate with MolForge

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Related Compounds

3-[[[3-(3-chlorophenyl)-4-methylphenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid
CID 175002849
3-[[[4-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid
CID 175562795
3-[[[5-(3-methoxyphenyl)thiophen-2-yl]-(1-methyl-2,4-dioxo-3-pyridinyl)carbamoyl]amino]propanoic acid
CID 175004843
4-[[2-chloro-6-(4-methoxyphenoxy)phenyl]methylamino]-4-oxobutanoate
CID 7189507
2-[2-[(2-chloro-6-phenoxyphenyl)methylamino]-2-oxoethyl]sulfanylacetate
CID 7189462
N-[[3-(2-chlorophenoxy)phenyl]methyl]prop-2-enamide
CID 146095228
azane;1-chloro-2-phenoxybenzene
CID 68980819
N-[[4-(2-chlorophenoxy)phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
CID 90330559
N-[[3-(2-chlorophenoxy)phenyl]methyl]propan-1-amine
CID 63944074
3-[[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)-[3-methoxy-5-(3-methoxyphenyl)phenyl]carbamoyl]amino]propanoic acid
CID 175002335
(3R)-N-[4-(2-chlorophenoxy)phenyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 52578120
N-[4-(2-chlorophenoxy)phenyl]-1-methyl-2-oxoquinoline-4-carboxamide
CID 55759235

Frequently Asked Questions

What is the IUPAC name of sodium 3-[[[3-(2-chlorophenoxy)phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoate?
The IUPAC name of sodium 3-[[[3-(2-chlorophenoxy)phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoate (CID 175492561) is sodium 3-[[[3-(2-chlorophenoxy)phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoate.
What is the SMILES notation for sodium 3-[[[3-(2-chlorophenoxy)phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoate?
The canonical SMILES for sodium 3-[[[3-(2-chlorophenoxy)phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoate is CN1C=CC(=O)[C@H](N(C(=O)NCCC(=O)[O-])c2cccc(Oc3ccccc3Cl)c2)C1=O.[Na+].
What is the InChIKey of sodium 3-[[[3-(2-chlorophenoxy)phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoate?
The InChIKey is QSOLLMKHUVGNHC-BDQAORGHSA-M. The full InChI is InChI=1S/C22H20ClN3O6.Na/c1-25-12-10-17(27)20(21(25)30)26(22(31)24-11-9-19(28)29)14-5-4-6-15(13-14)32-18-8-3-2-7-16(18)23;/h2-8,10,12-13,20H,9,11H2,1H3,(H,24,31)(H,28,29);/q;+1/p-1/t20-;/m0./s1.
What are the key properties of sodium 3-[[[3-(2-chlorophenoxy)phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoate?
sodium 3-[[[3-(2-chlorophenoxy)phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoate has a molecular weight of 479.85 g/mol, XLogP of -1.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[[[3-(2-chlorophenoxy)phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoate is sourced from PubChem (CID 175492561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).