(2R)-2-acetamido-3-(3-methoxycyclohexyl)sulfanylpropanoic acid

C12H21NO4S — CID 107774331

IUPAC(2R)-2-acetamido-3-(3-methoxycyclohexyl)sulfanylpropanoic acid
SMILESCOC1CCCC(SC[C@H](NC(C)=O)C(=O)O)C1
InChIInChI=1S/C12H21NO4S/c1-8(14)13-11(12(15)16)7-18-10-5-3-4-9(6-10)17-2/h9-11H,3-7H2,1-2H3,(H,13,14)(H,15,16)/t9?,10?,11-/m0/s1
InChIKeyYZIJHOXAJYFWNV-ILDUYXDCSA-N
MW275.37 g/mol
LogP1.27
Rot. Bonds6

About (2R)-2-acetamido-3-(3-methoxycyclohexyl)sulfanylpropanoic acid

(2R)-2-acetamido-3-(3-methoxycyclohexyl)sulfanylpropanoic acid (PubChem CID 107774331) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(3-methoxycyclohexyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(3-methoxycyclohexyl)sulfanylpropanoic acid
PubChem CID107774331
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name(2R)-2-acetamido-3-(3-methoxycyclohexyl)sulfanylpropanoic acid
SMILESCOC1CCCC(SC[C@H](NC(C)=O)C(=O)O)C1
InChIInChI=1S/C12H21NO4S/c1-8(14)13-11(12(15)16)7-18-10-5-3-4-9(6-10)17-2/h9-11H,3-7H2,1-2H3,(H,13,14)(H,15,16)/t9?,10?,11-/m0/s1
InChIKeyYZIJHOXAJYFWNV-ILDUYXDCSA-N
XLogP1.27
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-acetamido-3-(3,4-dimethylcyclohexyl)sulfanylpropanoic acid
CID 107774621
2-acetamido-3-(4-methylcyclohexyl)sulfanylpropanoic acid
CID 64748705
methyl 2-acetamido-3-(3-methoxycyclohexyl)oxypropanoate
CID 65442802
2-acetamido-3-(4-methoxy-2-methylpiperidin-1-yl)propanoic acid
CID 114221286
(3-methoxycyclohexyl) 2-acetamido-3-sulfanylpropanoate
CID 107770067
(2R)-2-acetamido-3-spiro[3.5]nonan-3-ylsulfanylpropanoic acid
CID 107774785
3-cyclopentylsulfanyl-2-(propan-2-ylamino)propanoic acid
CID 63115875
(2R)-2-acetamido-3-(cyclopentylmethylsulfanyl)propanoic acid
CID 107774767
methyl 2-(cyclopropylamino)-3-(3-methylcyclohexyl)sulfanylpropanoate
CID 62722999
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
2-acetamido-3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)propanoic acid
CID 79905395
2-acetamido-3-(2-cyclopentyloxyethylamino)propanoic acid
CID 64582086

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-(3-methoxycyclohexyl)sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-(3-methoxycyclohexyl)sulfanylpropanoic acid (CID 107774331) is (2R)-2-acetamido-3-(3-methoxycyclohexyl)sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-(3-methoxycyclohexyl)sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-(3-methoxycyclohexyl)sulfanylpropanoic acid is COC1CCCC(SC[C@H](NC(C)=O)C(=O)O)C1.
What is the InChIKey of (2R)-2-acetamido-3-(3-methoxycyclohexyl)sulfanylpropanoic acid?
The InChIKey is YZIJHOXAJYFWNV-ILDUYXDCSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-8(14)13-11(12(15)16)7-18-10-5-3-4-9(6-10)17-2/h9-11H,3-7H2,1-2H3,(H,13,14)(H,15,16)/t9?,10?,11-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-(3-methoxycyclohexyl)sulfanylpropanoic acid?
(2R)-2-acetamido-3-(3-methoxycyclohexyl)sulfanylpropanoic acid has a molecular weight of 275.37 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-(3-methoxycyclohexyl)sulfanylpropanoic acid is sourced from PubChem (CID 107774331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).