3-methyl-2-[[2-[(4-methylbenzoyl)amino]benzoyl]amino]butanoic acid

C20H22N2O4 — CID 4519229

IUPAC3-methyl-2-[[2-[(4-methylbenzoyl)amino]benzoyl]amino]butanoic acid
SMILESCc1ccc(C(=O)Nc2ccccc2C(=O)NC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C20H22N2O4/c1-12(2)17(20(25)26)22-19(24)15-6-4-5-7-16(15)21-18(23)14-10-8-13(3)9-11-14/h4-12,17H,1-3H3,(H,21,23)(H,22,24)(H,25,26)
InChIKeyCRPIPIZFPMPEDX-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.09
Rot. Bonds6

About 3-methyl-2-[[2-[(4-methylbenzoyl)amino]benzoyl]amino]butanoic acid

3-methyl-2-[[2-[(4-methylbenzoyl)amino]benzoyl]amino]butanoic acid (PubChem CID 4519229) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-methyl-2-[[2-[(4-methylbenzoyl)amino]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[2-[(4-methylbenzoyl)amino]benzoyl]amino]butanoic acid
PubChem CID4519229
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name3-methyl-2-[[2-[(4-methylbenzoyl)amino]benzoyl]amino]butanoic acid
SMILESCc1ccc(C(=O)Nc2ccccc2C(=O)NC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C20H22N2O4/c1-12(2)17(20(25)26)22-19(24)15-6-4-5-7-16(15)21-18(23)14-10-8-13(3)9-11-14/h4-12,17H,1-3H3,(H,21,23)(H,22,24)(H,25,26)
InChIKeyCRPIPIZFPMPEDX-UHFFFAOYSA-N
XLogP3.09
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-[(4-methylbenzoyl)amino]benzoyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[2-[(4-methylbenzoyl)amino]benzoyl]amino]butanoic acid (CID 4519229) is 3-methyl-2-[[2-[(4-methylbenzoyl)amino]benzoyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[2-[(4-methylbenzoyl)amino]benzoyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[2-[(4-methylbenzoyl)amino]benzoyl]amino]butanoic acid is Cc1ccc(C(=O)Nc2ccccc2C(=O)NC(C(=O)O)C(C)C)cc1.
What is the InChIKey of 3-methyl-2-[[2-[(4-methylbenzoyl)amino]benzoyl]amino]butanoic acid?
The InChIKey is CRPIPIZFPMPEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-12(2)17(20(25)26)22-19(24)15-6-4-5-7-16(15)21-18(23)14-10-8-13(3)9-11-14/h4-12,17H,1-3H3,(H,21,23)(H,22,24)(H,25,26).
What are the key properties of 3-methyl-2-[[2-[(4-methylbenzoyl)amino]benzoyl]amino]butanoic acid?
3-methyl-2-[[2-[(4-methylbenzoyl)amino]benzoyl]amino]butanoic acid has a molecular weight of 354.41 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-[(4-methylbenzoyl)amino]benzoyl]amino]butanoic acid is sourced from PubChem (CID 4519229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).