(4,4-dimethylcyclohexyl) (2R)-2-acetamido-3-sulfanylpropanoate

C13H23NO3S — CID 107775776

IUPAC(4,4-dimethylcyclohexyl) (2R)-2-acetamido-3-sulfanylpropanoate
SMILESCC(=O)N[C@@H](CS)C(=O)OC1CCC(C)(C)CC1
InChIInChI=1S/C13H23NO3S/c1-9(15)14-11(8-18)12(16)17-10-4-6-13(2,3)7-5-10/h10-11,18H,4-8H2,1-3H3,(H,14,15)/t11-/m0/s1
InChIKeyKLVBKSCFYQFUJH-NSHDSACASA-N
MW273.40 g/mol
LogP1.93
Rot. Bonds4

About (4,4-dimethylcyclohexyl) (2R)-2-acetamido-3-sulfanylpropanoate

(4,4-dimethylcyclohexyl) (2R)-2-acetamido-3-sulfanylpropanoate (PubChem CID 107775776) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is (4,4-dimethylcyclohexyl) (2R)-2-acetamido-3-sulfanylpropanoate.

Molecular Properties

Compound Name(4,4-dimethylcyclohexyl) (2R)-2-acetamido-3-sulfanylpropanoate
PubChem CID107775776
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name(4,4-dimethylcyclohexyl) (2R)-2-acetamido-3-sulfanylpropanoate
SMILESCC(=O)N[C@@H](CS)C(=O)OC1CCC(C)(C)CC1
InChIInChI=1S/C13H23NO3S/c1-9(15)14-11(8-18)12(16)17-10-4-6-13(2,3)7-5-10/h10-11,18H,4-8H2,1-3H3,(H,14,15)/t11-/m0/s1
InChIKeyKLVBKSCFYQFUJH-NSHDSACASA-N
XLogP1.93
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4,4-dimethylcyclohexyl) (2R)-2-acetamido-3-sulfanylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

(3-methoxycyclohexyl) 2-acetamido-3-sulfanylpropanoate
CID 107770067
methyl 2-acetamido-3-[(4,4-dimethylcyclohexyl)amino]propanoate
CID 103253399
N-[1-(4,4-dimethylpiperidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107769489
cyclohexylmethyl (2R)-2-acetamido-3-sulfanylpropanoate
CID 107775759
(4,4-dimethylcyclohexyl) 3-amino-2-hydroxypropanoate
CID 114341418
cyclohexyl (2R)-2-(methylamino)-3-sulfanylpropanoate;hydrochloride
CID 87223141
3-acetamido-4-oxo-4-(3,3,5-trimethylcyclohexyl)oxybutanoic acid
CID 19742993
(3S)-3-acetamido-4-oxo-4-(3,3,5-trimethylcyclohexyl)oxybutanoic acid
CID 22845141
(4,4-dimethylcyclohexyl) 2-amino-3-methylpentanoate
CID 114341590
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-acetamido-3-sulfanylpropanoate
CID 107770080
(4,4-dimethylcyclohexyl) 2-(aminomethyl)-3-methylbutanoate
CID 114341387
[(2R)-3-methylbutan-2-yl] (2R)-2-acetamido-3-sulfanylpropanoate
CID 170446459

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethylcyclohexyl) (2R)-2-acetamido-3-sulfanylpropanoate?
The IUPAC name of (4,4-dimethylcyclohexyl) (2R)-2-acetamido-3-sulfanylpropanoate (CID 107775776) is (4,4-dimethylcyclohexyl) (2R)-2-acetamido-3-sulfanylpropanoate.
What is the SMILES notation for (4,4-dimethylcyclohexyl) (2R)-2-acetamido-3-sulfanylpropanoate?
The canonical SMILES for (4,4-dimethylcyclohexyl) (2R)-2-acetamido-3-sulfanylpropanoate is CC(=O)N[C@@H](CS)C(=O)OC1CCC(C)(C)CC1.
What is the InChIKey of (4,4-dimethylcyclohexyl) (2R)-2-acetamido-3-sulfanylpropanoate?
The InChIKey is KLVBKSCFYQFUJH-NSHDSACASA-N. The full InChI is InChI=1S/C13H23NO3S/c1-9(15)14-11(8-18)12(16)17-10-4-6-13(2,3)7-5-10/h10-11,18H,4-8H2,1-3H3,(H,14,15)/t11-/m0/s1.
What are the key properties of (4,4-dimethylcyclohexyl) (2R)-2-acetamido-3-sulfanylpropanoate?
(4,4-dimethylcyclohexyl) (2R)-2-acetamido-3-sulfanylpropanoate has a molecular weight of 273.40 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethylcyclohexyl) (2R)-2-acetamido-3-sulfanylpropanoate is sourced from PubChem (CID 107775776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).