2-methyl-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid

C14H26N2O3 — CID 80541792

IUPAC2-methyl-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid
SMILESCC1CCCC(N(C)C(=O)NCCC(C)C(=O)O)C1
InChIInChI=1S/C14H26N2O3/c1-10-5-4-6-12(9-10)16(3)14(19)15-8-7-11(2)13(17)18/h10-12H,4-9H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyXIBRHNGLNTWALL-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.32
Rot. Bonds5

About 2-methyl-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid

2-methyl-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid (PubChem CID 80541792) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is 2-methyl-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid
PubChem CID80541792
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name2-methyl-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid
SMILESCC1CCCC(N(C)C(=O)NCCC(C)C(=O)O)C1
InChIInChI=1S/C14H26N2O3/c1-10-5-4-6-12(9-10)16(3)14(19)15-8-7-11(2)13(17)18/h10-12H,4-9H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyXIBRHNGLNTWALL-UHFFFAOYSA-N
XLogP2.32
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-hydroxy-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid
CID 114007276
5-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]hexanoic acid
CID 82848247
3-[[cyclopentyl(methyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62669199
1-methyl-3-[2-(N-methylanilino)ethyl]-1-(3-methylcyclohexyl)urea
CID 112834837
4-[[(2-amino-2-oxoethyl)-cyclopentylcarbamoyl]amino]-2-methylbutanoic acid
CID 80541892
3-hydroxy-3-methyl-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid
CID 66003800
2-methyl-2-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid
CID 79800820
4-(cyclobutanecarbonylamino)-2-methylbutanoic acid
CID 80538268
2-[methyl-(3-methylcyclohexyl)amino]pentanoic acid
CID 83040975
4-hydroxy-N-methyl-N-(3-methylcyclohexyl)pentanamide
CID 79192365
2-amino-N,3-dimethyl-N-(3-methylcyclohexyl)butanamide
CID 59011420
1-methyl-1-(3-methylcyclohexyl)-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea
CID 112831555

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 2-methyl-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid (CID 80541792) is 2-methyl-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 2-methyl-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 2-methyl-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid is CC1CCCC(N(C)C(=O)NCCC(C)C(=O)O)C1.
What is the InChIKey of 2-methyl-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid?
The InChIKey is XIBRHNGLNTWALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-10-5-4-6-12(9-10)16(3)14(19)15-8-7-11(2)13(17)18/h10-12H,4-9H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 2-methyl-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid?
2-methyl-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid has a molecular weight of 270.37 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 80541792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).