(2S)-2-amino-3-(3,4-dimethylcyclohexyl)sulfanylpropanoic acid

C11H21NO2S — CID 107773518

IUPAC(2S)-2-amino-3-(3,4-dimethylcyclohexyl)sulfanylpropanoic acid
SMILESCC1CCC(SC[C@@H](N)C(=O)O)CC1C
InChIInChI=1S/C11H21NO2S/c1-7-3-4-9(5-8(7)2)15-6-10(12)11(13)14/h7-10H,3-6,12H2,1-2H3,(H,13,14)/t7?,8?,9?,10-/m1/s1
InChIKeyBJAVIFCEGQYBND-SYZWKDNESA-N
MW231.36 g/mol
LogP1.96
Rot. Bonds4

About (2S)-2-amino-3-(3,4-dimethylcyclohexyl)sulfanylpropanoic acid

(2S)-2-amino-3-(3,4-dimethylcyclohexyl)sulfanylpropanoic acid (PubChem CID 107773518) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-dimethylcyclohexyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-dimethylcyclohexyl)sulfanylpropanoic acid
PubChem CID107773518
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name(2S)-2-amino-3-(3,4-dimethylcyclohexyl)sulfanylpropanoic acid
SMILESCC1CCC(SC[C@@H](N)C(=O)O)CC1C
InChIInChI=1S/C11H21NO2S/c1-7-3-4-9(5-8(7)2)15-6-10(12)11(13)14/h7-10H,3-6,12H2,1-2H3,(H,13,14)/t7?,8?,9?,10-/m1/s1
InChIKeyBJAVIFCEGQYBND-SYZWKDNESA-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

(2R)-2-amino-3-(3,5-dimethylcyclohexyl)sulfanylpropanoic acid
CID 64736894
(2R)-2-acetamido-3-(3,4-dimethylcyclohexyl)sulfanylpropanoic acid
CID 107774621
2-cyclopentylsulfanyl-1-(3,4-dimethylcyclohexyl)ethanamine
CID 65138768
(2R)-2-amino-3-(oxan-2-ylsulfanyl)propanoic acid
CID 131631691
2-amino-3-[(2,3-dimethylcyclopentyl)amino]propanoic acid
CID 64922286
(2S)-2-amino-3-[(2S)-oxan-2-yl]sulfanylpropanoic acid
CID 816683
2-amino-3-[(11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl)sulfanyl]propanoic acid
CID 123997692
3-(3,5-dimethylcyclohexyl)sulfanyl-2-methylpropanoic acid
CID 64914091
2-(3,4-dimethylcyclohexyl)sulfanylbenzoic acid
CID 64739748
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
(3,4-dimethylcyclohexyl) (2R)-2-amino-4-hydroxybutanoate
CID 107825403

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-dimethylcyclohexyl)sulfanylpropanoic acid?
The IUPAC name of (2S)-2-amino-3-(3,4-dimethylcyclohexyl)sulfanylpropanoic acid (CID 107773518) is (2S)-2-amino-3-(3,4-dimethylcyclohexyl)sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(3,4-dimethylcyclohexyl)sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-amino-3-(3,4-dimethylcyclohexyl)sulfanylpropanoic acid is CC1CCC(SC[C@@H](N)C(=O)O)CC1C.
What is the InChIKey of (2S)-2-amino-3-(3,4-dimethylcyclohexyl)sulfanylpropanoic acid?
The InChIKey is BJAVIFCEGQYBND-SYZWKDNESA-N. The full InChI is InChI=1S/C11H21NO2S/c1-7-3-4-9(5-8(7)2)15-6-10(12)11(13)14/h7-10H,3-6,12H2,1-2H3,(H,13,14)/t7?,8?,9?,10-/m1/s1.
What are the key properties of (2S)-2-amino-3-(3,4-dimethylcyclohexyl)sulfanylpropanoic acid?
(2S)-2-amino-3-(3,4-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 (2S)-2-amino-3-(3,4-dimethylcyclohexyl)sulfanylpropanoic acid is sourced from PubChem (CID 107773518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).