4-[[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]amino]pentanoic acid

C18H25ClN2O4 — CID 120534859

IUPAC4-[[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]amino]pentanoic acid
SMILESCC(CCC(=O)O)NC(=O)c1cc(NC(=O)CC(C)(C)C)ccc1Cl
InChIInChI=1S/C18H25ClN2O4/c1-11(5-8-16(23)24)20-17(25)13-9-12(6-7-14(13)19)21-15(22)10-18(2,3)4/h6-7,9,11H,5,8,10H2,1-4H3,(H,20,25)(H,21,22)(H,23,24)
InChIKeyIXEJQHJSDSEWOW-UHFFFAOYSA-N
MW368.86 g/mol
LogP3.70
Rot. Bonds7

About 4-[[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]amino]pentanoic acid

4-[[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]amino]pentanoic acid (PubChem CID 120534859) has the molecular formula C18H25ClN2O4 and a molecular weight of 368.86 g/mol. Its IUPAC name is 4-[[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-[[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]amino]pentanoic acid
PubChem CID120534859
Molecular FormulaC18H25ClN2O4
Molecular Weight368.86 g/mol
Exact Mass368.15
IUPAC Name4-[[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]amino]pentanoic acid
SMILESCC(CCC(=O)O)NC(=O)c1cc(NC(=O)CC(C)(C)C)ccc1Cl
InChIInChI=1S/C18H25ClN2O4/c1-11(5-8-16(23)24)20-17(25)13-9-12(6-7-14(13)19)21-15(22)10-18(2,3)4/h6-7,9,11H,5,8,10H2,1-4H3,(H,20,25)(H,21,22)(H,23,24)
InChIKeyIXEJQHJSDSEWOW-UHFFFAOYSA-N
XLogP3.70
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]amino]pentanoic 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

2-[[[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]amino]methyl]-4-methylpentanoic acid
CID 120528522
N-(1-amino-2-methylpropan-2-yl)-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide;hydrochloride
CID 119525205
4-[(2-chloro-4,5-dimethylbenzoyl)amino]pentanoic acid
CID 120534855
N-(2-amino-2-ethylbutyl)-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide
CID 119644009
[(1S)-1-cyano-2-methylpropyl] 2-chloro-5-(3,3-dimethylbutanoylamino)benzoate
CID 96524520
5-[4-chloro-3-(methylcarbamoyl)anilino]-3-methyl-5-oxopentanoic acid
CID 62965912
2-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-5-(3-methylbutanoylamino)benzamide
CID 110000959
N-[(2S)-1-aminopropan-2-yl]-5-(tert-butylcarbamoylamino)-2-chlorobenzamide;hydrochloride
CID 120505174
2-chloro-5-(3,3-dimethylbutanoylamino)-N-piperidin-4-ylbenzamide;hydrochloride
CID 119390511
N-[4-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide
CID 803107
N-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide
CID 154848114
4-[(4-chloro-3-methylbenzoyl)amino]pentanoic acid
CID 113397105

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]amino]pentanoic acid?
The IUPAC name of 4-[[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]amino]pentanoic acid (CID 120534859) is 4-[[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]amino]pentanoic acid.
What is the SMILES notation for 4-[[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]amino]pentanoic acid?
The canonical SMILES for 4-[[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]amino]pentanoic acid is CC(CCC(=O)O)NC(=O)c1cc(NC(=O)CC(C)(C)C)ccc1Cl.
What is the InChIKey of 4-[[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]amino]pentanoic acid?
The InChIKey is IXEJQHJSDSEWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O4/c1-11(5-8-16(23)24)20-17(25)13-9-12(6-7-14(13)19)21-15(22)10-18(2,3)4/h6-7,9,11H,5,8,10H2,1-4H3,(H,20,25)(H,21,22)(H,23,24).
What are the key properties of 4-[[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]amino]pentanoic acid?
4-[[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]amino]pentanoic acid has a molecular weight of 368.86 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]amino]pentanoic acid is sourced from PubChem (CID 120534859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).