3-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid

C12H21NO3S — CID 43237246

IUPAC3-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCC1CCCCC1NC(=O)CSCCC(=O)O
InChIInChI=1S/C12H21NO3S/c1-9-4-2-3-5-10(9)13-11(14)8-17-7-6-12(15)16/h9-10H,2-8H2,1H3,(H,13,14)(H,15,16)
InChIKeySMONFMSFWLQIKZ-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.89
Rot. Bonds6

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

3-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43237246) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is 3-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43237246
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name3-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCC1CCCCC1NC(=O)CSCCC(=O)O
InChIInChI=1S/C12H21NO3S/c1-9-4-2-3-5-10(9)13-11(14)8-17-7-6-12(15)16/h9-10H,2-8H2,1H3,(H,13,14)(H,15,16)
InChIKeySMONFMSFWLQIKZ-UHFFFAOYSA-N
XLogP1.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.89
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-methylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid (CID 43237246) is 3-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid is CC1CCCCC1NC(=O)CSCCC(=O)O.
What is the InChIKey of 3-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is SMONFMSFWLQIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-9-4-2-3-5-10(9)13-11(14)8-17-7-6-12(15)16/h9-10H,2-8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
3-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 259.37 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43237246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).