5-[(2-acetamidoacetyl)amino]-2-methylbenzoic acid

C12H14N2O4 — CID 63653680

IUPAC5-[(2-acetamidoacetyl)amino]-2-methylbenzoic acid
SMILESCC(=O)NCC(=O)Nc1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C12H14N2O4/c1-7-3-4-9(5-10(7)12(17)18)14-11(16)6-13-8(2)15/h3-5H,6H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyXXYZXTCDZNONJE-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.77
Rot. Bonds4

About 5-[(2-acetamidoacetyl)amino]-2-methylbenzoic acid

5-[(2-acetamidoacetyl)amino]-2-methylbenzoic acid (PubChem CID 63653680) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 5-[(2-acetamidoacetyl)amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[(2-acetamidoacetyl)amino]-2-methylbenzoic acid
PubChem CID63653680
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name5-[(2-acetamidoacetyl)amino]-2-methylbenzoic acid
SMILESCC(=O)NCC(=O)Nc1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C12H14N2O4/c1-7-3-4-9(5-10(7)12(17)18)14-11(16)6-13-8(2)15/h3-5H,6H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyXXYZXTCDZNONJE-UHFFFAOYSA-N
XLogP0.77
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-acetamido-2-[(2-acetamidoacetyl)amino]benzoic acid
CID 24705583
5-[[2-(ethylamino)acetyl]amino]-2-methylbenzoic acid
CID 63653512
2-methyl-5-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]benzoic acid
CID 63653190
2-methyl-5-[(2-phenylacetyl)amino]benzoic acid
CID 63652253
2-methyl-5-[[5-oxo-5-(propylamino)pentanoyl]amino]benzoic acid
CID 119255213
5-[(2-cyclobutylacetyl)amino]-2-methylbenzoic acid
CID 113352851
5-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-2-hydroxybenzoic acid
CID 43170102
5-(7-aminoheptanoylamino)-2-methylbenzoic acid
CID 63652626
5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-methylbenzoic acid
CID 59193256
2-methyl-5-(2-methylpropylcarbamoylamino)benzoic acid
CID 63652124
5-[[2-(1-aminocyclobutyl)acetyl]amino]-2-methylbenzoic acid
CID 79854745
2-acetamido-N-[3-[[2-(dimethylamino)acetyl]amino]-4-methylphenyl]acetamide
CID 131890191

Frequently Asked Questions

What is the IUPAC name of 5-[(2-acetamidoacetyl)amino]-2-methylbenzoic acid?
The IUPAC name of 5-[(2-acetamidoacetyl)amino]-2-methylbenzoic acid (CID 63653680) is 5-[(2-acetamidoacetyl)amino]-2-methylbenzoic acid.
What is the SMILES notation for 5-[(2-acetamidoacetyl)amino]-2-methylbenzoic acid?
The canonical SMILES for 5-[(2-acetamidoacetyl)amino]-2-methylbenzoic acid is CC(=O)NCC(=O)Nc1ccc(C)c(C(=O)O)c1.
What is the InChIKey of 5-[(2-acetamidoacetyl)amino]-2-methylbenzoic acid?
The InChIKey is XXYZXTCDZNONJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-7-3-4-9(5-10(7)12(17)18)14-11(16)6-13-8(2)15/h3-5H,6H2,1-2H3,(H,13,15)(H,14,16)(H,17,18).
What are the key properties of 5-[(2-acetamidoacetyl)amino]-2-methylbenzoic acid?
5-[(2-acetamidoacetyl)amino]-2-methylbenzoic acid has a molecular weight of 250.25 g/mol, XLogP of 0.77, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-acetamidoacetyl)amino]-2-methylbenzoic acid is sourced from PubChem (CID 63653680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).