(2R)-2-acetamido-3-(3,4-dimethylcyclohexyl)sulfanylpropanoic acid

C13H23NO3S — CID 107774621

IUPAC(2R)-2-acetamido-3-(3,4-dimethylcyclohexyl)sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSC1CCC(C)C(C)C1)C(=O)O
InChIInChI=1S/C13H23NO3S/c1-8-4-5-11(6-9(8)2)18-7-12(13(16)17)14-10(3)15/h8-9,11-12H,4-7H2,1-3H3,(H,14,15)(H,16,17)/t8?,9?,11?,12-/m0/s1
InChIKeyWKXCTXWJDDGRJD-AGNDBTCWSA-N
MW273.40 g/mol
LogP2.13
Rot. Bonds5

About (2R)-2-acetamido-3-(3,4-dimethylcyclohexyl)sulfanylpropanoic acid

(2R)-2-acetamido-3-(3,4-dimethylcyclohexyl)sulfanylpropanoic acid (PubChem CID 107774621) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(3,4-dimethylcyclohexyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(3,4-dimethylcyclohexyl)sulfanylpropanoic acid
PubChem CID107774621
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name(2R)-2-acetamido-3-(3,4-dimethylcyclohexyl)sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSC1CCC(C)C(C)C1)C(=O)O
InChIInChI=1S/C13H23NO3S/c1-8-4-5-11(6-9(8)2)18-7-12(13(16)17)14-10(3)15/h8-9,11-12H,4-7H2,1-3H3,(H,14,15)(H,16,17)/t8?,9?,11?,12-/m0/s1
InChIKeyWKXCTXWJDDGRJD-AGNDBTCWSA-N
XLogP2.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetamido-3-(4-methylcyclohexyl)sulfanylpropanoic acid
CID 64748705
(2S)-2-amino-3-(3,4-dimethylcyclohexyl)sulfanylpropanoic acid
CID 107773518
(2R)-2-acetamido-3-(3-methoxycyclohexyl)sulfanylpropanoic acid
CID 107774331
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
(2S)-2-acetamido-3-hydroxysulfanylpropanoic acid
CID 177062913
2-acetamido-3-(4-methylpiperidin-1-yl)propanoic acid
CID 64581514
(2R)-2-acetamido-3-spiro[3.5]nonan-3-ylsulfanylpropanoic acid
CID 107774785
(2R)-2-acetamido-3-(cyclopentylmethylsulfanyl)propanoic acid
CID 107774767
2-acetamido-3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)propanoic acid
CID 79905395
(2R)-2-acetamido-3-[[5-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylmethyl]oxolan-2-yl]methylsulfanyl]propanoic acid
CID 122630814
sodium 2-acetamido-3-ethylsulfanylpropanoic acid
CID 170452671
(2R)-2-acetamido-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 107774237

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-(3,4-dimethylcyclohexyl)sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-(3,4-dimethylcyclohexyl)sulfanylpropanoic acid (CID 107774621) is (2R)-2-acetamido-3-(3,4-dimethylcyclohexyl)sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-(3,4-dimethylcyclohexyl)sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-(3,4-dimethylcyclohexyl)sulfanylpropanoic acid is CC(=O)N[C@@H](CSC1CCC(C)C(C)C1)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-(3,4-dimethylcyclohexyl)sulfanylpropanoic acid?
The InChIKey is WKXCTXWJDDGRJD-AGNDBTCWSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-8-4-5-11(6-9(8)2)18-7-12(13(16)17)14-10(3)15/h8-9,11-12H,4-7H2,1-3H3,(H,14,15)(H,16,17)/t8?,9?,11?,12-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-(3,4-dimethylcyclohexyl)sulfanylpropanoic acid?
(2R)-2-acetamido-3-(3,4-dimethylcyclohexyl)sulfanylpropanoic acid has a molecular weight of 273.40 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-(3,4-dimethylcyclohexyl)sulfanylpropanoic acid is sourced from PubChem (CID 107774621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).