3-methyl-3-[(2-methylcyclohexyl)carbamoylamino]butanoic acid

C13H24N2O3 — CID 64702589

IUPAC3-methyl-3-[(2-methylcyclohexyl)carbamoylamino]butanoic acid
SMILESCC1CCCCC1NC(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C13H24N2O3/c1-9-6-4-5-7-10(9)14-12(18)15-13(2,3)8-11(16)17/h9-10H,4-8H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyVSXOCDWBBSHFPF-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.12
Rot. Bonds4

About 3-methyl-3-[(2-methylcyclohexyl)carbamoylamino]butanoic acid

3-methyl-3-[(2-methylcyclohexyl)carbamoylamino]butanoic acid (PubChem CID 64702589) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-methyl-3-[(2-methylcyclohexyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[(2-methylcyclohexyl)carbamoylamino]butanoic acid
PubChem CID64702589
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name3-methyl-3-[(2-methylcyclohexyl)carbamoylamino]butanoic acid
SMILESCC1CCCCC1NC(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C13H24N2O3/c1-9-6-4-5-7-10(9)14-12(18)15-13(2,3)8-11(16)17/h9-10H,4-8H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyVSXOCDWBBSHFPF-UHFFFAOYSA-N
XLogP2.12
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-(cyclobutylcarbamoylamino)-3-methylbutanoic acid
CID 64700127
2,2,3-trimethyl-3-[(2-methylcyclohexyl)carbamoylamino]butanoic acid
CID 65266273
2-methyl-2-[(2-methylcycloheptyl)carbamoylamino]butanoic acid
CID 79801007
2-methyl-2-[(2-methylcyclobutyl)carbamoylamino]propanoic acid
CID 127019287
2-(2-methylpentan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 113471946
1-ethyl-3-(2-methylcyclohexyl)urea
CID 112682943
3-(1-cyclopentylethylcarbamoylamino)-3-methylbutanoic acid
CID 64701514
1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-methylcyclohexyl)urea
CID 111503873
3-[(3-ethylcyclohexyl)carbamoylamino]-3-methylbutanoic acid
CID 64743923
1-(cyclopentylmethyl)-3-(2-methylcyclohexyl)urea
CID 108902589
N-(2-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604907
1-tert-butyl-3-(2,3-dimethylcyclohexyl)urea
CID 115569990

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[(2-methylcyclohexyl)carbamoylamino]butanoic acid?
The IUPAC name of 3-methyl-3-[(2-methylcyclohexyl)carbamoylamino]butanoic acid (CID 64702589) is 3-methyl-3-[(2-methylcyclohexyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-3-[(2-methylcyclohexyl)carbamoylamino]butanoic acid?
The canonical SMILES for 3-methyl-3-[(2-methylcyclohexyl)carbamoylamino]butanoic acid is CC1CCCCC1NC(=O)NC(C)(C)CC(=O)O.
What is the InChIKey of 3-methyl-3-[(2-methylcyclohexyl)carbamoylamino]butanoic acid?
The InChIKey is VSXOCDWBBSHFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-9-6-4-5-7-10(9)14-12(18)15-13(2,3)8-11(16)17/h9-10H,4-8H2,1-3H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-methyl-3-[(2-methylcyclohexyl)carbamoylamino]butanoic acid?
3-methyl-3-[(2-methylcyclohexyl)carbamoylamino]butanoic acid has a molecular weight of 256.35 g/mol, XLogP of 2.12, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[(2-methylcyclohexyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 64702589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).