4-[[2-(3-methylbutanoylamino)benzoyl]amino]benzoate

C19H19N2O4- — CID 4050066

IUPAC4-[[2-(3-methylbutanoylamino)benzoyl]amino]benzoate
SMILESCC(C)CC(=O)Nc1ccccc1C(=O)Nc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C19H20N2O4/c1-12(2)11-17(22)21-16-6-4-3-5-15(16)18(23)20-14-9-7-13(8-10-14)19(24)25/h3-10,12H,11H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)/p-1
InChIKeyZHANSMIDARKXBN-UHFFFAOYSA-M
MW339.37 g/mol
LogP2.29
Rot. Bonds6

About 4-[[2-(3-methylbutanoylamino)benzoyl]amino]benzoate

4-[[2-(3-methylbutanoylamino)benzoyl]amino]benzoate (PubChem CID 4050066) has the molecular formula C19H19N2O4- and a molecular weight of 339.37 g/mol. Its IUPAC name is 4-[[2-(3-methylbutanoylamino)benzoyl]amino]benzoate.

Molecular Properties

Compound Name4-[[2-(3-methylbutanoylamino)benzoyl]amino]benzoate
PubChem CID4050066
Molecular FormulaC19H19N2O4-
Molecular Weight339.37 g/mol
Exact Mass339.14
IUPAC Name4-[[2-(3-methylbutanoylamino)benzoyl]amino]benzoate
SMILESCC(C)CC(=O)Nc1ccccc1C(=O)Nc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C19H20N2O4/c1-12(2)11-17(22)21-16-6-4-3-5-15(16)18(23)20-14-9-7-13(8-10-14)19(24)25/h3-10,12H,11H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)/p-1
InChIKeyZHANSMIDARKXBN-UHFFFAOYSA-M
XLogP2.29
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-[[2-(4-chlorophenyl)acetyl]amino]benzoyl]amino]benzoate
CID 6980706
2-[(4-carboxylatophenyl)carbamoyl]benzoate
CID 6936041
4-[[2-(propanoylamino)benzoyl]amino]benzoic acid
CID 2232955
2-[(4-carboxylato-3-methylbutanoyl)amino]benzoate
CID 4097016
N-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-3-methylbutanamide
CID 24702530
N-[4-(3-methylbutanoylamino)phenyl]naphthalene-2-carboxamide
CID 33026876
N-[4-[[(2,2-diphenylacetyl)amino]carbamoyl]phenyl]-3-methylbutanamide
CID 5227742
N-[4-(3-methylbutanoylamino)phenyl]-2-(trifluoromethylsulfanyl)benzamide
CID 55608407
4-[(2-acetamidobenzoyl)amino]benzoic acid
CID 3729274
2-methoxy-N-[4-(3-methylbutanoylamino)phenyl]pyridine-3-carboxamide
CID 134002839
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(3-methylbutanoylamino)benzamide
CID 17311855
2-(butanoylamino)-N-phenylbenzamide
CID 676008

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-methylbutanoylamino)benzoyl]amino]benzoate?
The IUPAC name of 4-[[2-(3-methylbutanoylamino)benzoyl]amino]benzoate (CID 4050066) is 4-[[2-(3-methylbutanoylamino)benzoyl]amino]benzoate.
What is the SMILES notation for 4-[[2-(3-methylbutanoylamino)benzoyl]amino]benzoate?
The canonical SMILES for 4-[[2-(3-methylbutanoylamino)benzoyl]amino]benzoate is CC(C)CC(=O)Nc1ccccc1C(=O)Nc1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-[[2-(3-methylbutanoylamino)benzoyl]amino]benzoate?
The InChIKey is ZHANSMIDARKXBN-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H20N2O4/c1-12(2)11-17(22)21-16-6-4-3-5-15(16)18(23)20-14-9-7-13(8-10-14)19(24)25/h3-10,12H,11H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)/p-1.
What are the key properties of 4-[[2-(3-methylbutanoylamino)benzoyl]amino]benzoate?
4-[[2-(3-methylbutanoylamino)benzoyl]amino]benzoate has a molecular weight of 339.37 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-methylbutanoylamino)benzoyl]amino]benzoate is sourced from PubChem (CID 4050066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).