3-[ethyl-(2-methoxycyclohexyl)amino]-2-methylpropanoic acid

C13H25NO3 — CID 106874487

IUPAC3-[ethyl-(2-methoxycyclohexyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C1CCCCC1OC
InChIInChI=1S/C13H25NO3/c1-4-14(9-10(2)13(15)16)11-7-5-6-8-12(11)17-3/h10-12H,4-9H2,1-3H3,(H,15,16)
InChIKeyDBSCFHDUYPDSKS-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.99
Rot. Bonds6

About 3-[ethyl-(2-methoxycyclohexyl)amino]-2-methylpropanoic acid

3-[ethyl-(2-methoxycyclohexyl)amino]-2-methylpropanoic acid (PubChem CID 106874487) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-[ethyl-(2-methoxycyclohexyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl-(2-methoxycyclohexyl)amino]-2-methylpropanoic acid
PubChem CID106874487
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name3-[ethyl-(2-methoxycyclohexyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C1CCCCC1OC
InChIInChI=1S/C13H25NO3/c1-4-14(9-10(2)13(15)16)11-7-5-6-8-12(11)17-3/h10-12H,4-9H2,1-3H3,(H,15,16)
InChIKeyDBSCFHDUYPDSKS-UHFFFAOYSA-N
XLogP1.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[ethyl-(2-methyloxolan-3-yl)amino]-2-methylpropanoic acid
CID 82718981
3-[ethyl(thian-3-yl)amino]-2-methylpropanoic acid
CID 65062096
2-[(2-methoxycyclohexyl)-prop-2-enylamino]acetic acid
CID 106874536
(2S)-3-[ethyl-[2-[(1R,2S)-2-methylcyclohexyl]oxyacetyl]amino]-2-methylpropanoic acid
CID 97324604
3-[ethyl-(1-propylpiperidin-4-yl)amino]-2-methylpropanoic acid
CID 65062044
2-acetamido-3-[cyclohexyl(ethyl)amino]propanoic acid
CID 64581122
3-[[1-(dimethylcarbamoyl)piperidin-4-yl]-ethylamino]-2-methylpropanoic acid
CID 83265975
3-[cycloheptyl(2-hydroxyethyl)amino]-2-methylpropanoic acid
CID 82329620
(3Z,5E)-4-ethyl-6,7-dimethoxyhepta-1,3,5-triene;(2R)-1-[ethyl-[(1R)-2-methoxycyclohexyl]amino]propan-2-ol
CID 143004335
4-[ethyl-(2-methoxycyclohexyl)amino]oxolane-3-carboxylic acid
CID 106874529
3-[cycloheptyl(hexyl)amino]-2-methylpropanoic acid
CID 82328405
3-[2-carboxyethyl(cyclohexyl)amino]-2-methylpropanoic acid
CID 82329250

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(2-methoxycyclohexyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl-(2-methoxycyclohexyl)amino]-2-methylpropanoic acid (CID 106874487) is 3-[ethyl-(2-methoxycyclohexyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl-(2-methoxycyclohexyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl-(2-methoxycyclohexyl)amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C1CCCCC1OC.
What is the InChIKey of 3-[ethyl-(2-methoxycyclohexyl)amino]-2-methylpropanoic acid?
The InChIKey is DBSCFHDUYPDSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-4-14(9-10(2)13(15)16)11-7-5-6-8-12(11)17-3/h10-12H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 3-[ethyl-(2-methoxycyclohexyl)amino]-2-methylpropanoic acid?
3-[ethyl-(2-methoxycyclohexyl)amino]-2-methylpropanoic acid has a molecular weight of 243.35 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(2-methoxycyclohexyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 106874487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).