(3-methoxycyclohexyl) 2-acetamido-3-sulfanylpropanoate

C12H21NO4S — CID 107770067

IUPAC(3-methoxycyclohexyl) 2-acetamido-3-sulfanylpropanoate
SMILESCOC1CCCC(OC(=O)C(CS)NC(C)=O)C1
InChIInChI=1S/C12H21NO4S/c1-8(14)13-11(7-18)12(15)17-10-5-3-4-9(6-10)16-2/h9-11,18H,3-7H2,1-2H3,(H,13,14)
InChIKeyQJMWMGSKZSUSRT-UHFFFAOYSA-N
MW275.37 g/mol
LogP0.92
Rot. Bonds5

About (3-methoxycyclohexyl) 2-acetamido-3-sulfanylpropanoate

(3-methoxycyclohexyl) 2-acetamido-3-sulfanylpropanoate (PubChem CID 107770067) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is (3-methoxycyclohexyl) 2-acetamido-3-sulfanylpropanoate.

Molecular Properties

Compound Name(3-methoxycyclohexyl) 2-acetamido-3-sulfanylpropanoate
PubChem CID107770067
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name(3-methoxycyclohexyl) 2-acetamido-3-sulfanylpropanoate
SMILESCOC1CCCC(OC(=O)C(CS)NC(C)=O)C1
InChIInChI=1S/C12H21NO4S/c1-8(14)13-11(7-18)12(15)17-10-5-3-4-9(6-10)16-2/h9-11,18H,3-7H2,1-2H3,(H,13,14)
InChIKeyQJMWMGSKZSUSRT-UHFFFAOYSA-N
XLogP0.92
TPSA64.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4,4-dimethylcyclohexyl) (2R)-2-acetamido-3-sulfanylpropanoate
CID 107775776
methyl 2-acetamido-3-(3-methoxycyclohexyl)oxypropanoate
CID 65442802
(3-methoxycyclohexyl) 2-methylbutanoate
CID 78842013
cyclohexylmethyl (2R)-2-acetamido-3-sulfanylpropanoate
CID 107775759
(2R)-2-acetamido-3-(3-methoxycyclohexyl)sulfanylpropanoic acid
CID 107774331
cyclohexyl (2R)-2-(methylamino)-3-sulfanylpropanoate;hydrochloride
CID 87223141
(3-methoxycyclohexyl) 2-[1-(sulfanylmethyl)cyclopropyl]acetate
CID 107018802
2-trimethoxysilylethyl (2R)-2-acetamido-3-sulfanylpropanoate
CID 90763900
(3-methoxycyclohexyl) 2-[(2-amino-2-oxoethyl)amino]acetate
CID 107437046
1-methoxyethyl 2-acetamido-3-sulfanylpropanoate
CID 163263817
oxan-2-ylmethyl (2R)-2-acetamido-3-sulfanylpropanoate
CID 107775737
2-acetamido-N-cycloheptyl-3-sulfanylpropanamide
CID 107769078

Frequently Asked Questions

What is the IUPAC name of (3-methoxycyclohexyl) 2-acetamido-3-sulfanylpropanoate?
The IUPAC name of (3-methoxycyclohexyl) 2-acetamido-3-sulfanylpropanoate (CID 107770067) is (3-methoxycyclohexyl) 2-acetamido-3-sulfanylpropanoate.
What is the SMILES notation for (3-methoxycyclohexyl) 2-acetamido-3-sulfanylpropanoate?
The canonical SMILES for (3-methoxycyclohexyl) 2-acetamido-3-sulfanylpropanoate is COC1CCCC(OC(=O)C(CS)NC(C)=O)C1.
What is the InChIKey of (3-methoxycyclohexyl) 2-acetamido-3-sulfanylpropanoate?
The InChIKey is QJMWMGSKZSUSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-8(14)13-11(7-18)12(15)17-10-5-3-4-9(6-10)16-2/h9-11,18H,3-7H2,1-2H3,(H,13,14).
What are the key properties of (3-methoxycyclohexyl) 2-acetamido-3-sulfanylpropanoate?
(3-methoxycyclohexyl) 2-acetamido-3-sulfanylpropanoate has a molecular weight of 275.37 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxycyclohexyl) 2-acetamido-3-sulfanylpropanoate is sourced from PubChem (CID 107770067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).