4-[(3-carboxy-2-methylbut-2-enoyl)amino]-3-methylbenzoic acid

C14H15NO5 — CID 76993169

IUPAC4-[(3-carboxy-2-methylbut-2-enoyl)amino]-3-methylbenzoic acid
SMILESCC(C(=O)O)=C(C)C(=O)Nc1ccc(C(=O)O)cc1C
InChIInChI=1S/C14H15NO5/c1-7-6-10(14(19)20)4-5-11(7)15-12(16)8(2)9(3)13(17)18/h4-6H,1-3H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyAIXNDBRMHBUTMW-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.05
Rot. Bonds4

About 4-[(3-carboxy-2-methylbut-2-enoyl)amino]-3-methylbenzoic acid

4-[(3-carboxy-2-methylbut-2-enoyl)amino]-3-methylbenzoic acid (PubChem CID 76993169) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-[(3-carboxy-2-methylbut-2-enoyl)amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(3-carboxy-2-methylbut-2-enoyl)amino]-3-methylbenzoic acid
PubChem CID76993169
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name4-[(3-carboxy-2-methylbut-2-enoyl)amino]-3-methylbenzoic acid
SMILESCC(C(=O)O)=C(C)C(=O)Nc1ccc(C(=O)O)cc1C
InChIInChI=1S/C14H15NO5/c1-7-6-10(14(19)20)4-5-11(7)15-12(16)8(2)9(3)13(17)18/h4-6H,1-3H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyAIXNDBRMHBUTMW-UHFFFAOYSA-N
XLogP2.05
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-[(4-methylbenzoyl)amino]benzoic acid
CID 16777399
4-(3-hydroxy-2,4-dimethylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992864
3-methyl-4-[[2-methyl-2-(methylamino)propanoyl]amino]benzoic acid
CID 62845966
3-fluoro-4-(2-methylprop-2-enoylamino)benzoic acid
CID 170783845
4-[[2-(carboxymethylsulfanyl)acetyl]amino]-3-methylbenzoic acid
CID 113427708
4-[(2-amino-2-ethylbutanoyl)amino]-3-methylbenzoic acid
CID 79810418
4-[(3-chloro-2,2-dimethylpropanoyl)amino]-3-methylbenzoic acid
CID 55245426
4-[(2,6-dihydroxybenzoyl)amino]-3-methylbenzoic acid
CID 107687790
4-(2,4-dimethylanilino)-3-methylbenzoic acid
CID 55225092
4-(3-ethylpentan-3-ylcarbamoylamino)-3-methylbenzoic acid
CID 65042895
4-(4-carboxybutanoylamino)-3-methylbenzoic acid
CID 2223782
3-methyl-4-(propylcarbamoylamino)benzoic acid
CID 28785867

Frequently Asked Questions

What is the IUPAC name of 4-[(3-carboxy-2-methylbut-2-enoyl)amino]-3-methylbenzoic acid?
The IUPAC name of 4-[(3-carboxy-2-methylbut-2-enoyl)amino]-3-methylbenzoic acid (CID 76993169) is 4-[(3-carboxy-2-methylbut-2-enoyl)amino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(3-carboxy-2-methylbut-2-enoyl)amino]-3-methylbenzoic acid?
The canonical SMILES for 4-[(3-carboxy-2-methylbut-2-enoyl)amino]-3-methylbenzoic acid is CC(C(=O)O)=C(C)C(=O)Nc1ccc(C(=O)O)cc1C.
What is the InChIKey of 4-[(3-carboxy-2-methylbut-2-enoyl)amino]-3-methylbenzoic acid?
The InChIKey is AIXNDBRMHBUTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-7-6-10(14(19)20)4-5-11(7)15-12(16)8(2)9(3)13(17)18/h4-6H,1-3H3,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 4-[(3-carboxy-2-methylbut-2-enoyl)amino]-3-methylbenzoic acid?
4-[(3-carboxy-2-methylbut-2-enoyl)amino]-3-methylbenzoic acid has a molecular weight of 277.28 g/mol, XLogP of 2.05, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-carboxy-2-methylbut-2-enoyl)amino]-3-methylbenzoic acid is sourced from PubChem (CID 76993169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).