(2R)-2-amino-3-(3,5-dimethylcyclohexyl)sulfanylpropanoic acid

C11H21NO2S — CID 64736894

IUPAC(2R)-2-amino-3-(3,5-dimethylcyclohexyl)sulfanylpropanoic acid
SMILESCC1CC(C)CC(SC[C@H](N)C(=O)O)C1
InChIInChI=1S/C11H21NO2S/c1-7-3-8(2)5-9(4-7)15-6-10(12)11(13)14/h7-10H,3-6,12H2,1-2H3,(H,13,14)/t7?,8?,9?,10-/m0/s1
InChIKeyMLKKPCPVWPOQKG-VVIYDGDNSA-N
MW231.36 g/mol
LogP1.96
Rot. Bonds4

About (2R)-2-amino-3-(3,5-dimethylcyclohexyl)sulfanylpropanoic acid

(2R)-2-amino-3-(3,5-dimethylcyclohexyl)sulfanylpropanoic acid (PubChem CID 64736894) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is (2R)-2-amino-3-(3,5-dimethylcyclohexyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-(3,5-dimethylcyclohexyl)sulfanylpropanoic acid
PubChem CID64736894
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name(2R)-2-amino-3-(3,5-dimethylcyclohexyl)sulfanylpropanoic acid
SMILESCC1CC(C)CC(SC[C@H](N)C(=O)O)C1
InChIInChI=1S/C11H21NO2S/c1-7-3-8(2)5-9(4-7)15-6-10(12)11(13)14/h7-10H,3-6,12H2,1-2H3,(H,13,14)/t7?,8?,9?,10-/m0/s1
InChIKeyMLKKPCPVWPOQKG-VVIYDGDNSA-N
XLogP1.96
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,5-dimethylcyclohexyl)sulfanyl-2-methylpropanoic acid
CID 64914091
(2S)-2-amino-3-(3,4-dimethylcyclohexyl)sulfanylpropanoic acid
CID 107773518
2-amino-3-(3-hydroxy-4-oxocyclopent-2-en-1-yl)sulfanylpropanoic acid
CID 71200967
2-amino-3-[(3-methylcyclopentyl)methylamino]propanoic acid
CID 107414133
2-cyclopentylsulfanyl-1-(3,5-dimethylcyclohexyl)ethanol
CID 65139084
(2R)-2-amino-3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)propanoic acid
CID 79906197
(2S)-2-amino-3-(4-methylcyclohexyl)propanoic acid
CID 59382839
(2S)-2-amino-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid
CID 93031221
(2R)-2-amino-3-aminosulfanylpropanoic acid
CID 102214571
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;selane
CID 174366423
(2S)-2-amino-3-[[(2S)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;cadmium
CID 167531179
CID 87090924
CID 87090924

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(3,5-dimethylcyclohexyl)sulfanylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-(3,5-dimethylcyclohexyl)sulfanylpropanoic acid (CID 64736894) is (2R)-2-amino-3-(3,5-dimethylcyclohexyl)sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-(3,5-dimethylcyclohexyl)sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-(3,5-dimethylcyclohexyl)sulfanylpropanoic acid is CC1CC(C)CC(SC[C@H](N)C(=O)O)C1.
What is the InChIKey of (2R)-2-amino-3-(3,5-dimethylcyclohexyl)sulfanylpropanoic acid?
The InChIKey is MLKKPCPVWPOQKG-VVIYDGDNSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-7-3-8(2)5-9(4-7)15-6-10(12)11(13)14/h7-10H,3-6,12H2,1-2H3,(H,13,14)/t7?,8?,9?,10-/m0/s1.
What are the key properties of (2R)-2-amino-3-(3,5-dimethylcyclohexyl)sulfanylpropanoic acid?
(2R)-2-amino-3-(3,5-dimethylcyclohexyl)sulfanylpropanoic acid has a molecular weight of 231.36 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(3,5-dimethylcyclohexyl)sulfanylpropanoic acid is sourced from PubChem (CID 64736894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).