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

C21H30N2O5 — CID 134401025

IUPAC4-[[2-[1-(2,2-dimethylpropyl)-2-methylcyclopropanecarbonyl]oxyethylcarbamoylamino]methyl]benzoic acid
SMILESCC1CC1(CC(C)(C)C)C(=O)OCCNC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H30N2O5/c1-14-11-21(14,13-20(2,3)4)18(26)28-10-9-22-19(27)23-12-15-5-7-16(8-6-15)17(24)25/h5-8,14H,9-13H2,1-4H3,(H,24,25)(H2,22,23,27)
InChIKeyLENGJUHTLVEMGE-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.19
Rot. Bonds8

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

4-[[2-[1-(2,2-dimethylpropyl)-2-methylcyclopropanecarbonyl]oxyethylcarbamoylamino]methyl]benzoic acid (PubChem CID 134401025) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is 4-[[2-[1-(2,2-dimethylpropyl)-2-methylcyclopropanecarbonyl]oxyethylcarbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[1-(2,2-dimethylpropyl)-2-methylcyclopropanecarbonyl]oxyethylcarbamoylamino]methyl]benzoic acid
PubChem CID134401025
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name4-[[2-[1-(2,2-dimethylpropyl)-2-methylcyclopropanecarbonyl]oxyethylcarbamoylamino]methyl]benzoic acid
SMILESCC1CC1(CC(C)(C)C)C(=O)OCCNC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H30N2O5/c1-14-11-21(14,13-20(2,3)4)18(26)28-10-9-22-19(27)23-12-15-5-7-16(8-6-15)17(24)25/h5-8,14H,9-13H2,1-4H3,(H,24,25)(H2,22,23,27)
InChIKeyLENGJUHTLVEMGE-UHFFFAOYSA-N
XLogP3.19
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[1-(2,2-dimethylpropyl)-2-methylcyclopropanecarbonyl]oxyethylcarbamoylsulfanylmethyl]benzoic acid
CID 134400949
4-[[2-(3-ethoxycyclobutyl)ethylcarbamoylamino]methyl]benzoic acid
CID 122011469
4-[(3-aminopropylcarbamoylamino)methyl]benzoic acid
CID 62273657
4-[(3-methylbutylcarbamoylamino)methyl]benzoic acid
CID 61184226
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
4-[[2-(diethylamino)ethylcarbamoylamino]methyl]benzoic acid
CID 61186344
4-[[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoylamino]methyl]benzoic acid
CID 122015385
4-[[(2-cyclobutyl-2-methylpropyl)carbamoylamino]methyl]benzoic acid
CID 122016415
4-[[(3-hydroxy-2,2,3-trimethylbutyl)carbamoylamino]methyl]benzoic acid
CID 122016856
4-[[(3-tert-butylcyclobutyl)carbamoylamino]methyl]benzoic acid
CID 122015420
4-[[3-(cyclobutanecarbonylamino)propylcarbamoylamino]methyl]benzoic acid
CID 122020332
4-[[[2-(2-methoxyethylamino)phenyl]methylcarbamoylamino]methyl]benzoic acid
CID 122020245

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-(2,2-dimethylpropyl)-2-methylcyclopropanecarbonyl]oxyethylcarbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[2-[1-(2,2-dimethylpropyl)-2-methylcyclopropanecarbonyl]oxyethylcarbamoylamino]methyl]benzoic acid (CID 134401025) is 4-[[2-[1-(2,2-dimethylpropyl)-2-methylcyclopropanecarbonyl]oxyethylcarbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[1-(2,2-dimethylpropyl)-2-methylcyclopropanecarbonyl]oxyethylcarbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[1-(2,2-dimethylpropyl)-2-methylcyclopropanecarbonyl]oxyethylcarbamoylamino]methyl]benzoic acid is CC1CC1(CC(C)(C)C)C(=O)OCCNC(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[1-(2,2-dimethylpropyl)-2-methylcyclopropanecarbonyl]oxyethylcarbamoylamino]methyl]benzoic acid?
The InChIKey is LENGJUHTLVEMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-14-11-21(14,13-20(2,3)4)18(26)28-10-9-22-19(27)23-12-15-5-7-16(8-6-15)17(24)25/h5-8,14H,9-13H2,1-4H3,(H,24,25)(H2,22,23,27).
What are the key properties of 4-[[2-[1-(2,2-dimethylpropyl)-2-methylcyclopropanecarbonyl]oxyethylcarbamoylamino]methyl]benzoic acid?
4-[[2-[1-(2,2-dimethylpropyl)-2-methylcyclopropanecarbonyl]oxyethylcarbamoylamino]methyl]benzoic acid has a molecular weight of 390.48 g/mol, XLogP of 3.19, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[1-(2,2-dimethylpropyl)-2-methylcyclopropanecarbonyl]oxyethylcarbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 134401025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).