4-[2-[1-(2,2-dimethylpropyl)-2-methylcyclopropanecarbonyl]oxyethylcarbamoylsulfanylmethyl]benzoic acid

C21H29NO5S — CID 134400949

IUPAC4-[2-[1-(2,2-dimethylpropyl)-2-methylcyclopropanecarbonyl]oxyethylcarbamoylsulfanylmethyl]benzoic acid
SMILESCC1CC1(CC(C)(C)C)C(=O)OCCNC(=O)SCc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H29NO5S/c1-14-11-21(14,13-20(2,3)4)18(25)27-10-9-22-19(26)28-12-15-5-7-16(8-6-15)17(23)24/h5-8,14H,9-13H2,1-4H3,(H,22,26)(H,23,24)
InChIKeyTVZPBJRSDAZYCI-UHFFFAOYSA-N
MW407.53 g/mol
LogP4.33
Rot. Bonds8

About 4-[2-[1-(2,2-dimethylpropyl)-2-methylcyclopropanecarbonyl]oxyethylcarbamoylsulfanylmethyl]benzoic acid

4-[2-[1-(2,2-dimethylpropyl)-2-methylcyclopropanecarbonyl]oxyethylcarbamoylsulfanylmethyl]benzoic acid (PubChem CID 134400949) has the molecular formula C21H29NO5S and a molecular weight of 407.53 g/mol. Its IUPAC name is 4-[2-[1-(2,2-dimethylpropyl)-2-methylcyclopropanecarbonyl]oxyethylcarbamoylsulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-(2,2-dimethylpropyl)-2-methylcyclopropanecarbonyl]oxyethylcarbamoylsulfanylmethyl]benzoic acid
PubChem CID134400949
Molecular FormulaC21H29NO5S
Molecular Weight407.53 g/mol
Exact Mass407.18
IUPAC Name4-[2-[1-(2,2-dimethylpropyl)-2-methylcyclopropanecarbonyl]oxyethylcarbamoylsulfanylmethyl]benzoic acid
SMILESCC1CC1(CC(C)(C)C)C(=O)OCCNC(=O)SCc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H29NO5S/c1-14-11-21(14,13-20(2,3)4)18(25)27-10-9-22-19(26)28-12-15-5-7-16(8-6-15)17(23)24/h5-8,14H,9-13H2,1-4H3,(H,22,26)(H,23,24)
InChIKeyTVZPBJRSDAZYCI-UHFFFAOYSA-N
XLogP4.33
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 4-[2-[1-(2,2-dimethylpropyl)-2-methylcyclopropanecarbonyl]oxyethylcarbamoylsulfanylmethyl]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

4-[[2-[1-(2,2-dimethylpropyl)-2-methylcyclopropanecarbonyl]oxyethylcarbamoylamino]methyl]benzoic acid
CID 134401025
4-[[2-carbamoyloxyethylcarbamoyl(methyl)amino]methyl]benzoic acid
CID 83205895
4-[2-(4-methylphenoxy)ethylsulfanylmethyl]benzoic acid
CID 45409306
S-[[4-(2-aminoethylcarbamoyl)phenyl]methyl] 2-bromo-2-methylpropanethioate
CID 146404417
4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 115571935
4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]benzoic acid
CID 18668282
4-(3,3-dimethylbutoxymethyl)benzoic acid
CID 66232430
4-[[2-(3-ethoxycyclobutyl)ethylcarbamoylamino]methyl]benzoic acid
CID 122011469
4-[2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]ethyl]benzoic acid
CID 43665750
4-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-methylamino]methyl]benzoic acid
CID 60978071
4-[2-(4-chlorophenoxy)ethylsulfanylmethyl]benzoic acid
CID 45409305
4-[[(3-tert-butylcyclobutyl)carbamoylamino]methyl]benzoic acid
CID 122015420

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(2,2-dimethylpropyl)-2-methylcyclopropanecarbonyl]oxyethylcarbamoylsulfanylmethyl]benzoic acid?
The IUPAC name of 4-[2-[1-(2,2-dimethylpropyl)-2-methylcyclopropanecarbonyl]oxyethylcarbamoylsulfanylmethyl]benzoic acid (CID 134400949) is 4-[2-[1-(2,2-dimethylpropyl)-2-methylcyclopropanecarbonyl]oxyethylcarbamoylsulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[2-[1-(2,2-dimethylpropyl)-2-methylcyclopropanecarbonyl]oxyethylcarbamoylsulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[2-[1-(2,2-dimethylpropyl)-2-methylcyclopropanecarbonyl]oxyethylcarbamoylsulfanylmethyl]benzoic acid is CC1CC1(CC(C)(C)C)C(=O)OCCNC(=O)SCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[1-(2,2-dimethylpropyl)-2-methylcyclopropanecarbonyl]oxyethylcarbamoylsulfanylmethyl]benzoic acid?
The InChIKey is TVZPBJRSDAZYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO5S/c1-14-11-21(14,13-20(2,3)4)18(25)27-10-9-22-19(26)28-12-15-5-7-16(8-6-15)17(23)24/h5-8,14H,9-13H2,1-4H3,(H,22,26)(H,23,24).
What are the key properties of 4-[2-[1-(2,2-dimethylpropyl)-2-methylcyclopropanecarbonyl]oxyethylcarbamoylsulfanylmethyl]benzoic acid?
4-[2-[1-(2,2-dimethylpropyl)-2-methylcyclopropanecarbonyl]oxyethylcarbamoylsulfanylmethyl]benzoic acid has a molecular weight of 407.53 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(2,2-dimethylpropyl)-2-methylcyclopropanecarbonyl]oxyethylcarbamoylsulfanylmethyl]benzoic acid is sourced from PubChem (CID 134400949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).