3-[3-[cyclohexyl(methyl)amino]propylamino]-2-hydroxy-2-methylpropanoic acid

C14H28N2O3 — CID 104644040

IUPAC3-[3-[cyclohexyl(methyl)amino]propylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCN(CCCNCC(C)(O)C(=O)O)C1CCCCC1
InChIInChI=1S/C14H28N2O3/c1-14(19,13(17)18)11-15-9-6-10-16(2)12-7-4-3-5-8-12/h12,15,19H,3-11H2,1-2H3,(H,17,18)
InChIKeyHGDZCFKOONZMSY-UHFFFAOYSA-N
MW272.39 g/mol
LogP1.07
Rot. Bonds8

About 3-[3-[cyclohexyl(methyl)amino]propylamino]-2-hydroxy-2-methylpropanoic acid

3-[3-[cyclohexyl(methyl)amino]propylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 104644040) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-[3-[cyclohexyl(methyl)amino]propylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-[cyclohexyl(methyl)amino]propylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID104644040
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name3-[3-[cyclohexyl(methyl)amino]propylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCN(CCCNCC(C)(O)C(=O)O)C1CCCCC1
InChIInChI=1S/C14H28N2O3/c1-14(19,13(17)18)11-15-9-6-10-16(2)12-7-4-3-5-8-12/h12,15,19H,3-11H2,1-2H3,(H,17,18)
InChIKeyHGDZCFKOONZMSY-UHFFFAOYSA-N
XLogP1.07
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-[cyclopropyl(methyl)amino]ethylamino]-2-hydroxy-2-methylpropanoic acid
CID 104644439
3-amino-N-[3-[cyclohexyl(methyl)amino]propyl]-2,2,3-trimethylbutanamide
CID 65269336
2-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]-2-ethylbutan-1-ol
CID 81418915
2-bromo-N-[3-[cyclohexyl(methyl)amino]propyl]-2-methylpropanamide
CID 114328325
4-[3-[cyclohexyl(methyl)amino]propylamino]-3-hydroxybutanoic acid
CID 103240520
3-[3-[cyclohexyl(methyl)amino]propylamino]-3-oxopropanoic acid
CID 62230930
2-[3-[cyclohexyl(methyl)amino]propylamino]-N-cyclopentylacetamide
CID 60980547
(2S)-3-[3-[cyclohexyl(methyl)amino]propylamino]propane-1,2-diol
CID 61142942
N'-cyclohexyl-N-(2,2-dimethylpropyl)-N'-methylethane-1,2-diamine;hydrochloride
CID 115607501
N'-cyclohexyl-N'-methyl-N-(4,4,4-trifluorobutyl)propane-1,3-diamine
CID 115513573
N'-cyclopentyl-N'-methyl-N-propylpropane-1,3-diamine
CID 61386666
N'-cyclopentyl-N-(2,2-dimethylpropyl)-N'-methylethane-1,2-diamine
CID 63318245

Frequently Asked Questions

What is the IUPAC name of 3-[3-[cyclohexyl(methyl)amino]propylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[3-[cyclohexyl(methyl)amino]propylamino]-2-hydroxy-2-methylpropanoic acid (CID 104644040) is 3-[3-[cyclohexyl(methyl)amino]propylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-[cyclohexyl(methyl)amino]propylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[3-[cyclohexyl(methyl)amino]propylamino]-2-hydroxy-2-methylpropanoic acid is CN(CCCNCC(C)(O)C(=O)O)C1CCCCC1.
What is the InChIKey of 3-[3-[cyclohexyl(methyl)amino]propylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is HGDZCFKOONZMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-14(19,13(17)18)11-15-9-6-10-16(2)12-7-4-3-5-8-12/h12,15,19H,3-11H2,1-2H3,(H,17,18).
What are the key properties of 3-[3-[cyclohexyl(methyl)amino]propylamino]-2-hydroxy-2-methylpropanoic acid?
3-[3-[cyclohexyl(methyl)amino]propylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 272.39 g/mol, XLogP of 1.07, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[cyclohexyl(methyl)amino]propylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 104644040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).