2-[(1-amino-3-methylcyclohexanecarbonyl)-methylamino]butanoic acid

C13H24N2O3 — CID 64554226

IUPAC2-[(1-amino-3-methylcyclohexanecarbonyl)-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)C1(N)CCCC(C)C1
InChIInChI=1S/C13H24N2O3/c1-4-10(11(16)17)15(3)12(18)13(14)7-5-6-9(2)8-13/h9-10H,4-8,14H2,1-3H3,(H,16,17)
InChIKeySRXZZJZFNKJVEV-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.22
Rot. Bonds4

About 2-[(1-amino-3-methylcyclohexanecarbonyl)-methylamino]butanoic acid

2-[(1-amino-3-methylcyclohexanecarbonyl)-methylamino]butanoic acid (PubChem CID 64554226) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-[(1-amino-3-methylcyclohexanecarbonyl)-methylamino]butanoic acid.

Molecular Properties

Compound Name2-[(1-amino-3-methylcyclohexanecarbonyl)-methylamino]butanoic acid
PubChem CID64554226
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name2-[(1-amino-3-methylcyclohexanecarbonyl)-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)C1(N)CCCC(C)C1
InChIInChI=1S/C13H24N2O3/c1-4-10(11(16)17)15(3)12(18)13(14)7-5-6-9(2)8-13/h9-10H,4-8,14H2,1-3H3,(H,16,17)
InChIKeySRXZZJZFNKJVEV-UHFFFAOYSA-N
XLogP1.22
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1-amino-3-methylcyclohexanecarbonyl)-methylamino]acetic acid
CID 64555060
1-amino-N-[(1-hydroxycyclopentyl)methyl]-N,3-dimethylcyclohexane-1-carboxamide
CID 114948978
2-[(1-amino-3-methylcyclohexanecarbonyl)-cyclopropylamino]acetic acid
CID 64552528
1-amino-N-cyclopropyl-3-methyl-N-propylcyclohexane-1-carboxamide
CID 64550261
1-amino-N,3-dimethyl-N-(4-methylcyclohexyl)cyclohexane-1-carboxamide
CID 64549415
2-[(1-amino-3-methylcyclohexanecarbonyl)-tert-butylamino]acetic acid
CID 79268686
1-amino-3-methyl-N,N-dipentylcyclohexane-1-carboxamide
CID 64549829
1-amino-N-(1-ethylpiperidin-4-yl)-N,3-dimethylcyclohexane-1-carboxamide
CID 64551045
1-amino-N-(2-hydroxyethyl)-3-methyl-N-propan-2-ylcyclohexane-1-carboxamide
CID 64550859
1-amino-N,3-dimethyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexane-1-carboxamide
CID 64553576
1-amino-N-[2-(cyclopropylamino)-2-oxoethyl]-N,3-dimethylcyclohexane-1-carboxamide
CID 64551042
1-amino-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 64552541

Frequently Asked Questions

What is the IUPAC name of 2-[(1-amino-3-methylcyclohexanecarbonyl)-methylamino]butanoic acid?
The IUPAC name of 2-[(1-amino-3-methylcyclohexanecarbonyl)-methylamino]butanoic acid (CID 64554226) is 2-[(1-amino-3-methylcyclohexanecarbonyl)-methylamino]butanoic acid.
What is the SMILES notation for 2-[(1-amino-3-methylcyclohexanecarbonyl)-methylamino]butanoic acid?
The canonical SMILES for 2-[(1-amino-3-methylcyclohexanecarbonyl)-methylamino]butanoic acid is CCC(C(=O)O)N(C)C(=O)C1(N)CCCC(C)C1.
What is the InChIKey of 2-[(1-amino-3-methylcyclohexanecarbonyl)-methylamino]butanoic acid?
The InChIKey is SRXZZJZFNKJVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-4-10(11(16)17)15(3)12(18)13(14)7-5-6-9(2)8-13/h9-10H,4-8,14H2,1-3H3,(H,16,17).
What are the key properties of 2-[(1-amino-3-methylcyclohexanecarbonyl)-methylamino]butanoic acid?
2-[(1-amino-3-methylcyclohexanecarbonyl)-methylamino]butanoic acid has a molecular weight of 256.35 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-amino-3-methylcyclohexanecarbonyl)-methylamino]butanoic acid is sourced from PubChem (CID 64554226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).