4-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethyl]benzoic acid

C22H26N2O4 — CID 119168800

IUPAC4-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethyl]benzoic acid
SMILESCc1cc(C(=O)NCCc2ccc(C(=O)O)cc2)ccc1NC(=O)CC(C)C
InChIInChI=1S/C22H26N2O4/c1-14(2)12-20(25)24-19-9-8-18(13-15(19)3)21(26)23-11-10-16-4-6-17(7-5-16)22(27)28/h4-9,13-14H,10-12H2,1-3H3,(H,23,26)(H,24,25)(H,27,28)
InChIKeyVKSBMDHCKQQTSE-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.65
Rot. Bonds8

About 4-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethyl]benzoic acid

4-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethyl]benzoic acid (PubChem CID 119168800) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 4-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethyl]benzoic acid
PubChem CID119168800
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name4-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethyl]benzoic acid
SMILESCc1cc(C(=O)NCCc2ccc(C(=O)O)cc2)ccc1NC(=O)CC(C)C
InChIInChI=1S/C22H26N2O4/c1-14(2)12-20(25)24-19-9-8-18(13-15(19)3)21(26)23-11-10-16-4-6-17(7-5-16)22(27)28/h4-9,13-14H,10-12H2,1-3H3,(H,23,26)(H,24,25)(H,27,28)
InChIKeyVKSBMDHCKQQTSE-UHFFFAOYSA-N
XLogP3.65
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-N-[2-(methylamino)ethyl]-4-(3-methylbutanoylamino)benzamide
CID 119503824
6-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]hexanoic acid
CID 119220067
N-(3-aminopropyl)-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride
CID 119408504
2-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119242191
N-(2-amino-2-methylpropyl)-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride
CID 119630091
N-[2-(cycloheptylamino)ethyl]-3-methyl-4-(3-methylbutanoylamino)benzamide
CID 119621175
N-[2-(cycloheptylamino)ethyl]-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride
CID 119621174
(2R)-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid
CID 119244295
2-[methyl-[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]acetic acid
CID 119172245
3-methyl-N-(2-methylpropyl)-4-(3,4,4-trimethylpentanoylamino)benzamide
CID 86901347
3-[methyl-[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid
CID 119232948
(2S,3S)-3-methyl-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]pentanoic acid
CID 119194180

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethyl]benzoic acid (CID 119168800) is 4-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethyl]benzoic acid is Cc1cc(C(=O)NCCc2ccc(C(=O)O)cc2)ccc1NC(=O)CC(C)C.
What is the InChIKey of 4-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethyl]benzoic acid?
The InChIKey is VKSBMDHCKQQTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-14(2)12-20(25)24-19-9-8-18(13-15(19)3)21(26)23-11-10-16-4-6-17(7-5-16)22(27)28/h4-9,13-14H,10-12H2,1-3H3,(H,23,26)(H,24,25)(H,27,28).
What are the key properties of 4-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethyl]benzoic acid?
4-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethyl]benzoic acid has a molecular weight of 382.46 g/mol, XLogP of 3.65, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 119168800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).