cyclohexylmethyl (2R)-2-acetamido-3-sulfanylpropanoate

C12H21NO3S — CID 107775759

IUPACcyclohexylmethyl (2R)-2-acetamido-3-sulfanylpropanoate
SMILESCC(=O)N[C@@H](CS)C(=O)OCC1CCCCC1
InChIInChI=1S/C12H21NO3S/c1-9(14)13-11(8-17)12(15)16-7-10-5-3-2-4-6-10/h10-11,17H,2-8H2,1H3,(H,13,14)/t11-/m0/s1
InChIKeyIXDVVQGBXWIQSJ-NSHDSACASA-N
MW259.37 g/mol
LogP1.54
Rot. Bonds5

About cyclohexylmethyl (2R)-2-acetamido-3-sulfanylpropanoate

cyclohexylmethyl (2R)-2-acetamido-3-sulfanylpropanoate (PubChem CID 107775759) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is cyclohexylmethyl (2R)-2-acetamido-3-sulfanylpropanoate.

Molecular Properties

Compound Namecyclohexylmethyl (2R)-2-acetamido-3-sulfanylpropanoate
PubChem CID107775759
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Namecyclohexylmethyl (2R)-2-acetamido-3-sulfanylpropanoate
SMILESCC(=O)N[C@@H](CS)C(=O)OCC1CCCCC1
InChIInChI=1S/C12H21NO3S/c1-9(14)13-11(8-17)12(15)16-7-10-5-3-2-4-6-10/h10-11,17H,2-8H2,1H3,(H,13,14)/t11-/m0/s1
InChIKeyIXDVVQGBXWIQSJ-NSHDSACASA-N
XLogP1.54
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

oxan-2-ylmethyl (2R)-2-acetamido-3-sulfanylpropanoate
CID 107775737
2-acetamido-N-cycloheptyl-3-sulfanylpropanamide
CID 107769078
(4,4-dimethylcyclohexyl) (2R)-2-acetamido-3-sulfanylpropanoate
CID 107775776
phosphono (2R)-2-acetamido-3-sulfanylpropanoate
CID 174794076
bis(cyclopentylmethyl) 2-methylpropanedioate
CID 174545990
cyclopentylmethyl 2-methylpropanoate
CID 21063892
(3-methoxycyclohexyl) 2-acetamido-3-sulfanylpropanoate
CID 107770067
2-acetamido-N-[2-(cyclopropylmethoxy)ethyl]-N-methyl-3-sulfanylpropanamide
CID 107769716
1,3-bis(cyclohexylmethoxy)-1,3-dioxopropane-2-sulfonic acid
CID 139504178
1-O-(cyclopentylmethyl) 3-O-methyl 2-methylpropanedioate
CID 174748990
cyclohexylmethyl 2-amino-3-methylbutanoate
CID 62383261
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-acetamido-3-sulfanylpropanoate
CID 107770080

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl (2R)-2-acetamido-3-sulfanylpropanoate?
The IUPAC name of cyclohexylmethyl (2R)-2-acetamido-3-sulfanylpropanoate (CID 107775759) is cyclohexylmethyl (2R)-2-acetamido-3-sulfanylpropanoate.
What is the SMILES notation for cyclohexylmethyl (2R)-2-acetamido-3-sulfanylpropanoate?
The canonical SMILES for cyclohexylmethyl (2R)-2-acetamido-3-sulfanylpropanoate is CC(=O)N[C@@H](CS)C(=O)OCC1CCCCC1.
What is the InChIKey of cyclohexylmethyl (2R)-2-acetamido-3-sulfanylpropanoate?
The InChIKey is IXDVVQGBXWIQSJ-NSHDSACASA-N. The full InChI is InChI=1S/C12H21NO3S/c1-9(14)13-11(8-17)12(15)16-7-10-5-3-2-4-6-10/h10-11,17H,2-8H2,1H3,(H,13,14)/t11-/m0/s1.
What are the key properties of cyclohexylmethyl (2R)-2-acetamido-3-sulfanylpropanoate?
cyclohexylmethyl (2R)-2-acetamido-3-sulfanylpropanoate has a molecular weight of 259.37 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl (2R)-2-acetamido-3-sulfanylpropanoate is sourced from PubChem (CID 107775759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).