2-(ethylamino)-2-methyl-3-(3-methylcyclohexyl)sulfanylpropanoic acid

C13H25NO2S — CID 55111510

IUPAC2-(ethylamino)-2-methyl-3-(3-methylcyclohexyl)sulfanylpropanoic acid
SMILESCCNC(C)(CSC1CCCC(C)C1)C(=O)O
InChIInChI=1S/C13H25NO2S/c1-4-14-13(3,12(15)16)9-17-11-7-5-6-10(2)8-11/h10-11,14H,4-9H2,1-3H3,(H,15,16)
InChIKeyRBEWEQYEBAWIRW-UHFFFAOYSA-N
MW259.41 g/mol
LogP2.75
Rot. Bonds6

About 2-(ethylamino)-2-methyl-3-(3-methylcyclohexyl)sulfanylpropanoic acid

2-(ethylamino)-2-methyl-3-(3-methylcyclohexyl)sulfanylpropanoic acid (PubChem CID 55111510) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is 2-(ethylamino)-2-methyl-3-(3-methylcyclohexyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(ethylamino)-2-methyl-3-(3-methylcyclohexyl)sulfanylpropanoic acid
PubChem CID55111510
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Name2-(ethylamino)-2-methyl-3-(3-methylcyclohexyl)sulfanylpropanoic acid
SMILESCCNC(C)(CSC1CCCC(C)C1)C(=O)O
InChIInChI=1S/C13H25NO2S/c1-4-14-13(3,12(15)16)9-17-11-7-5-6-10(2)8-11/h10-11,14H,4-9H2,1-3H3,(H,15,16)
InChIKeyRBEWEQYEBAWIRW-UHFFFAOYSA-N
XLogP2.75
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(ethylamino)-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoic acid
CID 62720486
ethyl 2-methyl-2-(methylamino)-3-(3-methylcyclohexyl)sulfanylpropanoate
CID 62722466
2-methyl-6-(3-methylcyclohexyl)sulfanyl-2-(propylamino)hexanoic acid
CID 63466029
2-(cyclopropylamino)-2-methyl-4-(3-methylcyclohexyl)sulfanylbutanoic acid
CID 62721377
3-cyclopentylsulfanyl-2-(ethylamino)-2-methylpropanamide
CID 63115926
1-methyl-3-(2,2,2-trifluoroethylsulfanyl)cyclohexane
CID 130891059
1-(3-bromo-2,2-dimethylpropyl)sulfanyl-3-methylcyclohexane
CID 65000897
2-(ethylamino)-2-methyl-1-(3-methylcyclohexyl)propan-1-one
CID 116566074
2-methyl-2-[(3-methylcyclohexyl)carbamoylamino]butanoic acid
CID 79801730
4-cyclohexylsulfanyl-2-(ethylamino)-2-methylpentanoic acid
CID 64711700
2-methyl-2-(methylamino)-6-(3-methylcyclohexyl)sulfanylhexanamide
CID 62720840
2-cyclopropyl-2-(cyclopropylamino)-3-(3-methylcyclohexyl)sulfanylpropanamide
CID 63921241

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-2-methyl-3-(3-methylcyclohexyl)sulfanylpropanoic acid?
The IUPAC name of 2-(ethylamino)-2-methyl-3-(3-methylcyclohexyl)sulfanylpropanoic acid (CID 55111510) is 2-(ethylamino)-2-methyl-3-(3-methylcyclohexyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(ethylamino)-2-methyl-3-(3-methylcyclohexyl)sulfanylpropanoic acid?
The canonical SMILES for 2-(ethylamino)-2-methyl-3-(3-methylcyclohexyl)sulfanylpropanoic acid is CCNC(C)(CSC1CCCC(C)C1)C(=O)O.
What is the InChIKey of 2-(ethylamino)-2-methyl-3-(3-methylcyclohexyl)sulfanylpropanoic acid?
The InChIKey is RBEWEQYEBAWIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-4-14-13(3,12(15)16)9-17-11-7-5-6-10(2)8-11/h10-11,14H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 2-(ethylamino)-2-methyl-3-(3-methylcyclohexyl)sulfanylpropanoic acid?
2-(ethylamino)-2-methyl-3-(3-methylcyclohexyl)sulfanylpropanoic acid has a molecular weight of 259.41 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-2-methyl-3-(3-methylcyclohexyl)sulfanylpropanoic acid is sourced from PubChem (CID 55111510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).