3-methyl-4-[(3,3,5-trimethylcyclohexanecarbonyl)amino]butanoic acid

C15H27NO3 — CID 120537138

IUPAC3-methyl-4-[(3,3,5-trimethylcyclohexanecarbonyl)amino]butanoic acid
SMILESCC(CNC(=O)C1CC(C)CC(C)(C)C1)CC(=O)O
InChIInChI=1S/C15H27NO3/c1-10-5-12(8-15(3,4)7-10)14(19)16-9-11(2)6-13(17)18/h10-12H,5-9H2,1-4H3,(H,16,19)(H,17,18)
InChIKeyYEHYHBSASHIAIQ-UHFFFAOYSA-N
MW269.38 g/mol
LogP2.68
Rot. Bonds5

About 3-methyl-4-[(3,3,5-trimethylcyclohexanecarbonyl)amino]butanoic acid

3-methyl-4-[(3,3,5-trimethylcyclohexanecarbonyl)amino]butanoic acid (PubChem CID 120537138) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is 3-methyl-4-[(3,3,5-trimethylcyclohexanecarbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[(3,3,5-trimethylcyclohexanecarbonyl)amino]butanoic acid
PubChem CID120537138
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name3-methyl-4-[(3,3,5-trimethylcyclohexanecarbonyl)amino]butanoic acid
SMILESCC(CNC(=O)C1CC(C)CC(C)(C)C1)CC(=O)O
InChIInChI=1S/C15H27NO3/c1-10-5-12(8-15(3,4)7-10)14(19)16-9-11(2)6-13(17)18/h10-12H,5-9H2,1-4H3,(H,16,19)(H,17,18)
InChIKeyYEHYHBSASHIAIQ-UHFFFAOYSA-N
XLogP2.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-4-[(5-methyloxolane-3-carbonyl)amino]butanoic acid
CID 114824539
3-methyl-4-[(4-propan-2-ylcyclohexanecarbonyl)amino]butanoic acid
CID 120536964
1-[(3,3,5-trimethylcyclohexanecarbonyl)amino]cyclopropane-1-carboxylic acid
CID 120530542
4-(2,3-dihydro-1H-indene-2-carbonylamino)-3-methylbutanoic acid
CID 106892445
N-[[1-(2-amino-2-oxoethyl)cyclopropyl]methyl]-3,3,5-trimethylcyclohexane-1-carboxamide
CID 126819028
4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylbutanoic acid
CID 81064143
4-[3-(cyclopentanecarbonylamino)propanoylamino]-3-methylbutanoic acid
CID 81062987
3-(2-methylbutylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63783173
3-methyl-4-(2-methylbutanoylamino)butanoic acid
CID 81064601
4-methyl-2-[[(3,3,5-trimethylcyclohexyl)amino]methyl]pentanoic acid
CID 122127730
3-methyl-4-(propanoylamino)butanoic acid
CID 81063139
4-[(4-methoxypyrrolidine-2-carbonyl)amino]-3-methylbutanoic acid
CID 81072617

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(3,3,5-trimethylcyclohexanecarbonyl)amino]butanoic acid?
The IUPAC name of 3-methyl-4-[(3,3,5-trimethylcyclohexanecarbonyl)amino]butanoic acid (CID 120537138) is 3-methyl-4-[(3,3,5-trimethylcyclohexanecarbonyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[(3,3,5-trimethylcyclohexanecarbonyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-4-[(3,3,5-trimethylcyclohexanecarbonyl)amino]butanoic acid is CC(CNC(=O)C1CC(C)CC(C)(C)C1)CC(=O)O.
What is the InChIKey of 3-methyl-4-[(3,3,5-trimethylcyclohexanecarbonyl)amino]butanoic acid?
The InChIKey is YEHYHBSASHIAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-10-5-12(8-15(3,4)7-10)14(19)16-9-11(2)6-13(17)18/h10-12H,5-9H2,1-4H3,(H,16,19)(H,17,18).
What are the key properties of 3-methyl-4-[(3,3,5-trimethylcyclohexanecarbonyl)amino]butanoic acid?
3-methyl-4-[(3,3,5-trimethylcyclohexanecarbonyl)amino]butanoic acid has a molecular weight of 269.38 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(3,3,5-trimethylcyclohexanecarbonyl)amino]butanoic acid is sourced from PubChem (CID 120537138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).