3-[[3-(3-methylbutanoylamino)phenyl]carbamoyl]benzoic acid

C19H20N2O4 — CID 2232856

IUPAC3-[[3-(3-methylbutanoylamino)phenyl]carbamoyl]benzoic acid
SMILESCC(C)CC(=O)Nc1cccc(NC(=O)c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C19H20N2O4/c1-12(2)9-17(22)20-15-7-4-8-16(11-15)21-18(23)13-5-3-6-14(10-13)19(24)25/h3-8,10-12H,9H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)
InChIKeyKIHGMUHUHNCXDL-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.62
Rot. Bonds6

About 3-[[3-(3-methylbutanoylamino)phenyl]carbamoyl]benzoic acid

3-[[3-(3-methylbutanoylamino)phenyl]carbamoyl]benzoic acid (PubChem CID 2232856) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-[[3-(3-methylbutanoylamino)phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-(3-methylbutanoylamino)phenyl]carbamoyl]benzoic acid
PubChem CID2232856
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name3-[[3-(3-methylbutanoylamino)phenyl]carbamoyl]benzoic acid
SMILESCC(C)CC(=O)Nc1cccc(NC(=O)c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C19H20N2O4/c1-12(2)9-17(22)20-15-7-4-8-16(11-15)21-18(23)13-5-3-6-14(10-13)19(24)25/h3-8,10-12H,9H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)
InChIKeyKIHGMUHUHNCXDL-UHFFFAOYSA-N
XLogP3.62
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[3-(3-methylbutanoylamino)benzoyl]amino]benzamide
CID 9325774
3-(2,2-dimethylpropanoylamino)-N-[4-(3-methylbutanoylamino)phenyl]benzamide
CID 33037592
methyl 3-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]benzoate
CID 17194141
N-[3-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 33027717
3-[(4-amino-3-methylbutanoyl)amino]benzoic acid
CID 81087394
3-[[2-[4-(3-methylbutanoylamino)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54832794
3-(3-pyrrol-1-ylbutanoylamino)benzoic acid
CID 75482450
3-N-(3-acetamidophenyl)-1-N-(2-methylpropyl)benzene-1,3-dicarboxamide
CID 109051379
3-methyl-N-(3-propan-2-ylphenyl)butanamide
CID 21491914
N-[4-(3-methylbutanoylamino)phenyl]-3-(methylsulfinylmethyl)benzamide
CID 134001886
N-[3-(3-acetamidobutanoylamino)phenyl]-3-methylbenzamide
CID 46987802
N-[4-(3-methylbutanoylamino)phenyl]naphthalene-2-carboxamide
CID 33026876

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-methylbutanoylamino)phenyl]carbamoyl]benzoic acid?
The IUPAC name of 3-[[3-(3-methylbutanoylamino)phenyl]carbamoyl]benzoic acid (CID 2232856) is 3-[[3-(3-methylbutanoylamino)phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-[[3-(3-methylbutanoylamino)phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 3-[[3-(3-methylbutanoylamino)phenyl]carbamoyl]benzoic acid is CC(C)CC(=O)Nc1cccc(NC(=O)c2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[[3-(3-methylbutanoylamino)phenyl]carbamoyl]benzoic acid?
The InChIKey is KIHGMUHUHNCXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-12(2)9-17(22)20-15-7-4-8-16(11-15)21-18(23)13-5-3-6-14(10-13)19(24)25/h3-8,10-12H,9H2,1-2H3,(H,20,22)(H,21,23)(H,24,25).
What are the key properties of 3-[[3-(3-methylbutanoylamino)phenyl]carbamoyl]benzoic acid?
3-[[3-(3-methylbutanoylamino)phenyl]carbamoyl]benzoic acid has a molecular weight of 340.38 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-methylbutanoylamino)phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 2232856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).