4-[[(2-cyclobutyl-2-methylpropyl)carbamoylamino]methyl]benzoic acid

C17H24N2O3 — CID 122016415

IUPAC4-[[(2-cyclobutyl-2-methylpropyl)carbamoylamino]methyl]benzoic acid
SMILESCC(C)(CNC(=O)NCc1ccc(C(=O)O)cc1)C1CCC1
InChIInChI=1S/C17H24N2O3/c1-17(2,14-4-3-5-14)11-19-16(22)18-10-12-6-8-13(9-7-12)15(20)21/h6-9,14H,3-5,10-11H2,1-2H3,(H,20,21)(H2,18,19,22)
InChIKeyYPUDZVJCAGVUTI-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.01
Rot. Bonds6

About 4-[[(2-cyclobutyl-2-methylpropyl)carbamoylamino]methyl]benzoic acid

4-[[(2-cyclobutyl-2-methylpropyl)carbamoylamino]methyl]benzoic acid (PubChem CID 122016415) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 4-[[(2-cyclobutyl-2-methylpropyl)carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2-cyclobutyl-2-methylpropyl)carbamoylamino]methyl]benzoic acid
PubChem CID122016415
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name4-[[(2-cyclobutyl-2-methylpropyl)carbamoylamino]methyl]benzoic acid
SMILESCC(C)(CNC(=O)NCc1ccc(C(=O)O)cc1)C1CCC1
InChIInChI=1S/C17H24N2O3/c1-17(2,14-4-3-5-14)11-19-16(22)18-10-12-6-8-13(9-7-12)15(20)21/h6-9,14H,3-5,10-11H2,1-2H3,(H,20,21)(H2,18,19,22)
InChIKeyYPUDZVJCAGVUTI-UHFFFAOYSA-N
XLogP3.01
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 4-[[(2-cyclobutyl-2-methylpropyl)carbamoylamino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[(3-hydroxy-2,2,3-trimethylbutyl)carbamoylamino]methyl]benzoic acid
CID 122016856
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
4-[[(3-tert-butylcyclobutyl)carbamoylamino]methyl]benzoic acid
CID 122015420
4-[[(2-hydroxy-2-methylpentyl)carbamoylamino]methyl]benzoic acid
CID 122021167
4-[[3-(cyclobutanecarbonylamino)propylcarbamoylamino]methyl]benzoic acid
CID 122020332
4-[[[[(1R,2R)-2-hydroxycyclopentyl]-methylcarbamoyl]amino]methyl]benzoic acid
CID 122020422
4-[[[(1R,2S)-2-hydroxycyclohexyl]methylcarbamoylamino]methyl]benzoic acid
CID 122019975
4-[[(1-cyclopropylcyclobutyl)methylcarbamoylamino]methyl]benzoic acid
CID 122007556
4-[[[(E)-2-cyclopentylprop-1-enyl]carbamoylamino]methyl]benzoic acid
CID 108913960
4-[[(2-hydroxy-2,3-dimethylpentyl)carbamoylamino]methyl]benzoic acid
CID 122021168
4-[[[(1R,2R)-2-methoxycyclopentyl]carbamoylamino]methyl]benzoic acid
CID 122016522
4-[[(2-cyclobutylacetyl)amino]methyl]benzoic acid
CID 113265035

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-cyclobutyl-2-methylpropyl)carbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(2-cyclobutyl-2-methylpropyl)carbamoylamino]methyl]benzoic acid (CID 122016415) is 4-[[(2-cyclobutyl-2-methylpropyl)carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2-cyclobutyl-2-methylpropyl)carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(2-cyclobutyl-2-methylpropyl)carbamoylamino]methyl]benzoic acid is CC(C)(CNC(=O)NCc1ccc(C(=O)O)cc1)C1CCC1.
What is the InChIKey of 4-[[(2-cyclobutyl-2-methylpropyl)carbamoylamino]methyl]benzoic acid?
The InChIKey is YPUDZVJCAGVUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-17(2,14-4-3-5-14)11-19-16(22)18-10-12-6-8-13(9-7-12)15(20)21/h6-9,14H,3-5,10-11H2,1-2H3,(H,20,21)(H2,18,19,22).
What are the key properties of 4-[[(2-cyclobutyl-2-methylpropyl)carbamoylamino]methyl]benzoic acid?
4-[[(2-cyclobutyl-2-methylpropyl)carbamoylamino]methyl]benzoic acid has a molecular weight of 304.39 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-cyclobutyl-2-methylpropyl)carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122016415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).