1-[[(3-amino-3-methylbutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid

C14H26N2O3 — CID 115442563

IUPAC1-[[(3-amino-3-methylbutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(CNC(=O)CC(C)(C)N)(C(=O)O)CC1
InChIInChI=1S/C14H26N2O3/c1-10-4-6-14(7-5-10,12(18)19)9-16-11(17)8-13(2,3)15/h10H,4-9,15H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyPAPFRAYKQKIQPA-UHFFFAOYSA-N
MW270.37 g/mol
LogP1.51
Rot. Bonds5

About 1-[[(3-amino-3-methylbutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid

1-[[(3-amino-3-methylbutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 115442563) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is 1-[[(3-amino-3-methylbutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(3-amino-3-methylbutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
PubChem CID115442563
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name1-[[(3-amino-3-methylbutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(CNC(=O)CC(C)(C)N)(C(=O)O)CC1
InChIInChI=1S/C14H26N2O3/c1-10-4-6-14(7-5-10,12(18)19)9-16-11(17)8-13(2,3)15/h10H,4-9,15H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyPAPFRAYKQKIQPA-UHFFFAOYSA-N
XLogP1.51
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[[(3-amino-3-methylbutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid with MolForge

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Related Compounds

1-[[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 103930383
1-[[(2-acetamidoacetyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 113310356
1-[(3-cyclopentylpropanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115440979
1-[[(4-amino-3-methylbutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442615
1-[[3-(dimethylamino)propanoylamino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115441031
1-[[(1-aminocyclopentanecarbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442649
1-[(3-ethoxypropanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 113310360
1-[[3-(ethylamino)propanoylamino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442654
4-methyl-1-[(propan-2-yloxycarbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 115441052
1-[(4-methoxybutanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115440871
1-[(3,3-dimethylbutanoylamino)methyl]cyclopentane-1-carboxylic acid
CID 81361889
1-[[(2-amino-3-methylbutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442601

Frequently Asked Questions

What is the IUPAC name of 1-[[(3-amino-3-methylbutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(3-amino-3-methylbutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid (CID 115442563) is 1-[[(3-amino-3-methylbutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(3-amino-3-methylbutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(3-amino-3-methylbutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid is CC1CCC(CNC(=O)CC(C)(C)N)(C(=O)O)CC1.
What is the InChIKey of 1-[[(3-amino-3-methylbutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is PAPFRAYKQKIQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-10-4-6-14(7-5-10,12(18)19)9-16-11(17)8-13(2,3)15/h10H,4-9,15H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 1-[[(3-amino-3-methylbutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid?
1-[[(3-amino-3-methylbutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 270.37 g/mol, XLogP of 1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3-amino-3-methylbutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 115442563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).