3,4-bis(2-methylpropanoylamino)benzoate

C15H19N2O4- — CID 6949578

IUPAC3,4-bis(2-methylpropanoylamino)benzoate
SMILESCC(C)C(=O)Nc1ccc(C(=O)[O-])cc1NC(=O)C(C)C
InChIInChI=1S/C15H20N2O4/c1-8(2)13(18)16-11-6-5-10(15(20)21)7-12(11)17-14(19)9(3)4/h5-9H,1-4H3,(H,16,18)(H,17,19)(H,20,21)/p-1
InChIKeyQFSNMFBLRXRHGH-UHFFFAOYSA-M
MW291.33 g/mol
LogP1.24
Rot. Bonds5

About 3,4-bis(2-methylpropanoylamino)benzoate

3,4-bis(2-methylpropanoylamino)benzoate (PubChem CID 6949578) has the molecular formula C15H19N2O4- and a molecular weight of 291.33 g/mol. Its IUPAC name is 3,4-bis(2-methylpropanoylamino)benzoate.

Molecular Properties

Compound Name3,4-bis(2-methylpropanoylamino)benzoate
PubChem CID6949578
Molecular FormulaC15H19N2O4-
Molecular Weight291.33 g/mol
Exact Mass291.14
IUPAC Name3,4-bis(2-methylpropanoylamino)benzoate
SMILESCC(C)C(=O)Nc1ccc(C(=O)[O-])cc1NC(=O)C(C)C
InChIInChI=1S/C15H20N2O4/c1-8(2)13(18)16-11-6-5-10(15(20)21)7-12(11)17-14(19)9(3)4/h5-9H,1-4H3,(H,16,18)(H,17,19)(H,20,21)/p-1
InChIKeyQFSNMFBLRXRHGH-UHFFFAOYSA-M
XLogP1.24
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-diacetamidobenzoate
CID 6922666
3,4-bis(3-carboxylatopropanoylamino)benzoate
CID 2200367
4-methoxy-3-(2-methylpropanoylamino)benzoic acid
CID 63742748
N-(5-acetyl-2-propan-2-yloxyphenyl)-2-methylpropanamide
CID 82156387
3-carboxy-4-(2-methylpropanoylamino)phenolate
CID 54678847
2-methyl-4-(2-methylpropanoylamino)benzoate
CID 22303277
4-acetamido-3-chlorobenzoate
CID 6920708
N-(2-amino-4-hydroxyphenyl)-2-methylpropanamide
CID 107697096
N-(4-amino-2-methylphenyl)-2-methylpropanamide
CID 960642
4-methyl-3-(2-methylpropanoylamino)-N-phenylbenzamide
CID 86977710
N-(4-hydroxy-2-nitrophenyl)-2-methylpropanamide
CID 64592033
3,4-diacetamidobenzoic acid
CID 2735923

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(2-methylpropanoylamino)benzoate?
The IUPAC name of 3,4-bis(2-methylpropanoylamino)benzoate (CID 6949578) is 3,4-bis(2-methylpropanoylamino)benzoate.
What is the SMILES notation for 3,4-bis(2-methylpropanoylamino)benzoate?
The canonical SMILES for 3,4-bis(2-methylpropanoylamino)benzoate is CC(C)C(=O)Nc1ccc(C(=O)[O-])cc1NC(=O)C(C)C.
What is the InChIKey of 3,4-bis(2-methylpropanoylamino)benzoate?
The InChIKey is QFSNMFBLRXRHGH-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H20N2O4/c1-8(2)13(18)16-11-6-5-10(15(20)21)7-12(11)17-14(19)9(3)4/h5-9H,1-4H3,(H,16,18)(H,17,19)(H,20,21)/p-1.
What are the key properties of 3,4-bis(2-methylpropanoylamino)benzoate?
3,4-bis(2-methylpropanoylamino)benzoate has a molecular weight of 291.33 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(2-methylpropanoylamino)benzoate is sourced from PubChem (CID 6949578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).