2-formamido-4-(4-methylcyclohexyl)sulfanylbutanoic acid

C12H21NO3S — CID 64749299

IUPAC2-formamido-4-(4-methylcyclohexyl)sulfanylbutanoic acid
SMILESCC1CCC(SCCC(NC=O)C(=O)O)CC1
InChIInChI=1S/C12H21NO3S/c1-9-2-4-10(5-3-9)17-7-6-11(12(15)16)13-8-14/h8-11H,2-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyJHUBYSVZBICWGS-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.89
Rot. Bonds7

About 2-formamido-4-(4-methylcyclohexyl)sulfanylbutanoic acid

2-formamido-4-(4-methylcyclohexyl)sulfanylbutanoic acid (PubChem CID 64749299) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is 2-formamido-4-(4-methylcyclohexyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2-formamido-4-(4-methylcyclohexyl)sulfanylbutanoic acid
PubChem CID64749299
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name2-formamido-4-(4-methylcyclohexyl)sulfanylbutanoic acid
SMILESCC1CCC(SCCC(NC=O)C(=O)O)CC1
InChIInChI=1S/C12H21NO3S/c1-9-2-4-10(5-3-9)17-7-6-11(12(15)16)13-8-14/h8-11H,2-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyJHUBYSVZBICWGS-UHFFFAOYSA-N
XLogP1.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
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': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-formamido-4-(4-methylcyclohexyl)sulfanylbutanoic acid?
The IUPAC name of 2-formamido-4-(4-methylcyclohexyl)sulfanylbutanoic acid (CID 64749299) is 2-formamido-4-(4-methylcyclohexyl)sulfanylbutanoic acid.
What is the SMILES notation for 2-formamido-4-(4-methylcyclohexyl)sulfanylbutanoic acid?
The canonical SMILES for 2-formamido-4-(4-methylcyclohexyl)sulfanylbutanoic acid is CC1CCC(SCCC(NC=O)C(=O)O)CC1.
What is the InChIKey of 2-formamido-4-(4-methylcyclohexyl)sulfanylbutanoic acid?
The InChIKey is JHUBYSVZBICWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-9-2-4-10(5-3-9)17-7-6-11(12(15)16)13-8-14/h8-11H,2-7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-formamido-4-(4-methylcyclohexyl)sulfanylbutanoic acid?
2-formamido-4-(4-methylcyclohexyl)sulfanylbutanoic acid has a molecular weight of 259.37 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formamido-4-(4-methylcyclohexyl)sulfanylbutanoic acid is sourced from PubChem (CID 64749299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).