3-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid

C13H23NO3S — CID 43237286

IUPAC3-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCC1CCCC(NC(=O)CSCCC(=O)O)C1C
InChIInChI=1S/C13H23NO3S/c1-9-4-3-5-11(10(9)2)14-12(15)8-18-7-6-13(16)17/h9-11H,3-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyPUVXXJJURUMMAT-UHFFFAOYSA-N
MW273.40 g/mol
LogP2.14
Rot. Bonds6

About 3-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid

3-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43237286) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 3-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43237286
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name3-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCC1CCCC(NC(=O)CSCCC(=O)O)C1C
InChIInChI=1S/C13H23NO3S/c1-9-4-3-5-11(10(9)2)14-12(15)8-18-7-6-13(16)17/h9-11H,3-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyPUVXXJJURUMMAT-UHFFFAOYSA-N
XLogP2.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid (CID 43237286) is 3-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid is CC1CCCC(NC(=O)CSCCC(=O)O)C1C.
What is the InChIKey of 3-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is PUVXXJJURUMMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-9-4-3-5-11(10(9)2)14-12(15)8-18-7-6-13(16)17/h9-11H,3-8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
3-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 273.40 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43237286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).