2-[2-(2-methylpropanoylamino)ethylcarbamoyl]benzoic acid

C14H18N2O4 — CID 60933200

IUPAC2-[2-(2-methylpropanoylamino)ethylcarbamoyl]benzoic acid
SMILESCC(C)C(=O)NCCNC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C14H18N2O4/c1-9(2)12(17)15-7-8-16-13(18)10-5-3-4-6-11(10)14(19)20/h3-6,9H,7-8H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeyVIJVUWFETOMNIB-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.89
Rot. Bonds6

About 2-[2-(2-methylpropanoylamino)ethylcarbamoyl]benzoic acid

2-[2-(2-methylpropanoylamino)ethylcarbamoyl]benzoic acid (PubChem CID 60933200) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[2-(2-methylpropanoylamino)ethylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(2-methylpropanoylamino)ethylcarbamoyl]benzoic acid
PubChem CID60933200
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name2-[2-(2-methylpropanoylamino)ethylcarbamoyl]benzoic acid
SMILESCC(C)C(=O)NCCNC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C14H18N2O4/c1-9(2)12(17)15-7-8-16-13(18)10-5-3-4-6-11(10)14(19)20/h3-6,9H,7-8H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeyVIJVUWFETOMNIB-UHFFFAOYSA-N
XLogP0.89
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-ethylbutanoylamino)ethylcarbamoyl]benzoic acid
CID 113083346
2-benzamido-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 30548525
2-[6-[(2-carboxybenzoyl)amino]hexylcarbamoyl]benzoic acid
CID 3829688
2-[(3-methyl-2-propan-2-ylbutyl)carbamoyl]benzoic acid
CID 102903651
2-(trimethylsilylmethylcarbamoyl)benzoic acid
CID 59089159
2-(nonylcarbamoyl)benzoic acid
CID 177437719
2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]benzoic acid
CID 43567862
2-[(2-fluorophenyl)methylcarbamoyl]benzoic acid
CID 43397101
2-[(3-hydroxy-2-methylpropyl)carbamoyl]benzoic acid
CID 65034048
2-(octacosylcarbamoyl)benzoic acid
CID 175036056
2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoyl]benzoic acid
CID 60941467
2-[(2-carboxy-2-hydroxyethyl)carbamoyl]benzoic acid
CID 151828721

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylpropanoylamino)ethylcarbamoyl]benzoic acid?
The IUPAC name of 2-[2-(2-methylpropanoylamino)ethylcarbamoyl]benzoic acid (CID 60933200) is 2-[2-(2-methylpropanoylamino)ethylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-(2-methylpropanoylamino)ethylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[2-(2-methylpropanoylamino)ethylcarbamoyl]benzoic acid is CC(C)C(=O)NCCNC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[2-(2-methylpropanoylamino)ethylcarbamoyl]benzoic acid?
The InChIKey is VIJVUWFETOMNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-9(2)12(17)15-7-8-16-13(18)10-5-3-4-6-11(10)14(19)20/h3-6,9H,7-8H2,1-2H3,(H,15,17)(H,16,18)(H,19,20).
What are the key properties of 2-[2-(2-methylpropanoylamino)ethylcarbamoyl]benzoic acid?
2-[2-(2-methylpropanoylamino)ethylcarbamoyl]benzoic acid has a molecular weight of 278.31 g/mol, XLogP of 0.89, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylpropanoylamino)ethylcarbamoyl]benzoic acid is sourced from PubChem (CID 60933200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).