sodium 2-(2-amino-3-benzoylphenyl)propanoate

C16H14NNaO3 — CID 23684698

IUPACsodium 2-(2-amino-3-benzoylphenyl)propanoate
SMILESCC(C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1N.[Na+]
InChIInChI=1S/C16H15NO3.Na/c1-10(16(19)20)12-8-5-9-13(14(12)17)15(18)11-6-3-2-4-7-11;/h2-10H,17H2,1H3,(H,19,20);/q;+1/p-1
InChIKeyJMJLAPOMLKOVHZ-UHFFFAOYSA-M
MW291.28 g/mol
LogP-1.64
Rot. Bonds4

About sodium 2-(2-amino-3-benzoylphenyl)propanoate

sodium 2-(2-amino-3-benzoylphenyl)propanoate (PubChem CID 23684698) has the molecular formula C16H14NNaO3 and a molecular weight of 291.28 g/mol. Its IUPAC name is sodium 2-(2-amino-3-benzoylphenyl)propanoate.

Molecular Properties

Compound Namesodium 2-(2-amino-3-benzoylphenyl)propanoate
PubChem CID23684698
Molecular FormulaC16H14NNaO3
Molecular Weight291.28 g/mol
Exact Mass291.09
IUPAC Namesodium 2-(2-amino-3-benzoylphenyl)propanoate
SMILESCC(C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1N.[Na+]
InChIInChI=1S/C16H15NO3.Na/c1-10(16(19)20)12-8-5-9-13(14(12)17)15(18)11-6-3-2-4-7-11;/h2-10H,17H2,1H3,(H,19,20);/q;+1/p-1
InChIKeyJMJLAPOMLKOVHZ-UHFFFAOYSA-M
XLogP-1.64
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 5-1.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Bromfenac
CID 60726
Amfenac
CID 2136
Bromfenac sodium anhydrous
CID 23693301
Sodium 2-(2-amino-3-benzoylphenyl)acetate
CID 23665728
Amfenac Sodium
CID 23663941
Sodium 2-[2-amino-5-fluoro-3-(4-methylsulfanylbenzoyl)phenyl]acetate
CID 23682931
Sodium 2-(2-amino-3-benzoyl-5-chlorophenyl)acetate
CID 23684693
Sodium 2-[2-amino-3-(4-fluorobenzoyl)phenyl]acetate
CID 23684695
2-Amino-3-(4-chlorobenzoyl)benzeneacetic acid sodium salt
CID 23684696
Sodium 2-[2-amino-3-(4-chlorobenzoyl)-5-methylphenyl]acetate
CID 23711000
Sodium 2-[2-amino-3-(4-chlorobenzoyl)-5-fluorophenyl]acetate
CID 23711005
2-Aminophenylglyoxylate
CID 3782987

Frequently Asked Questions

What is the IUPAC name of sodium 2-(2-amino-3-benzoylphenyl)propanoate?
The IUPAC name of sodium 2-(2-amino-3-benzoylphenyl)propanoate (CID 23684698) is sodium 2-(2-amino-3-benzoylphenyl)propanoate.
What is the SMILES notation for sodium 2-(2-amino-3-benzoylphenyl)propanoate?
The canonical SMILES for sodium 2-(2-amino-3-benzoylphenyl)propanoate is CC(C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1N.[Na+].
What is the InChIKey of sodium 2-(2-amino-3-benzoylphenyl)propanoate?
The InChIKey is JMJLAPOMLKOVHZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15NO3.Na/c1-10(16(19)20)12-8-5-9-13(14(12)17)15(18)11-6-3-2-4-7-11;/h2-10H,17H2,1H3,(H,19,20);/q;+1/p-1.
What are the key properties of sodium 2-(2-amino-3-benzoylphenyl)propanoate?
sodium 2-(2-amino-3-benzoylphenyl)propanoate has a molecular weight of 291.28 g/mol, XLogP of -1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(2-amino-3-benzoylphenyl)propanoate is sourced from PubChem (CID 23684698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).