3-[2-(cycloheptylamino)-2-oxoethyl]sulfinylbutanoic acid

C13H23NO4S — CID 66115734

IUPAC3-[2-(cycloheptylamino)-2-oxoethyl]sulfinylbutanoic acid
SMILESCC(CC(=O)O)S(=O)CC(=O)NC1CCCCCC1
InChIInChI=1S/C13H23NO4S/c1-10(8-13(16)17)19(18)9-12(15)14-11-6-4-2-3-5-7-11/h10-11H,2-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyVXZSRODFLDWEHL-UHFFFAOYSA-N
MW289.40 g/mol
LogP1.44
Rot. Bonds6

About 3-[2-(cycloheptylamino)-2-oxoethyl]sulfinylbutanoic acid

3-[2-(cycloheptylamino)-2-oxoethyl]sulfinylbutanoic acid (PubChem CID 66115734) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-[2-(cycloheptylamino)-2-oxoethyl]sulfinylbutanoic acid.

Molecular Properties

Compound Name3-[2-(cycloheptylamino)-2-oxoethyl]sulfinylbutanoic acid
PubChem CID66115734
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Name3-[2-(cycloheptylamino)-2-oxoethyl]sulfinylbutanoic acid
SMILESCC(CC(=O)O)S(=O)CC(=O)NC1CCCCCC1
InChIInChI=1S/C13H23NO4S/c1-10(8-13(16)17)19(18)9-12(15)14-11-6-4-2-3-5-7-11/h10-11H,2-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyVXZSRODFLDWEHL-UHFFFAOYSA-N
XLogP1.44
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-(cycloheptylamino)-2-oxoethyl]sulfinylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(cyclopropylamino)-2-oxoethyl]sulfinylpropanoic acid
CID 60982234
5-(cyclobutylamino)-3-methyl-5-oxopentanoic acid
CID 62965613
3-[2-(cyclohexylamino)-2-oxoethyl]sulfinylpropanoic acid
CID 55025301
N-cyclohexyl-3-methylbutanamide;methane
CID 161464891
3-[2-(2-methylpropylamino)-2-oxoethyl]sulfinylbutanoic acid
CID 66115059
N-cyclodecylpropanamide
CID 122483649
N-cyclooctylpropanamide
CID 3387497
N-cyclododecylpropanamide
CID 2784600
(2S)-4-(cyclohexylamino)-4-oxo-2-propan-2-ylbutanoic acid
CID 58938741
N-cycloheptyl-N'-cyclopentylpropanediamide
CID 108942189
4-amino-N-cyclohexyl-3-methylbutanamide
CID 81070976
(2R)-5-(cyclohexylamino)-2-methyl-5-oxopentanoic acid
CID 2200165

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cycloheptylamino)-2-oxoethyl]sulfinylbutanoic acid?
The IUPAC name of 3-[2-(cycloheptylamino)-2-oxoethyl]sulfinylbutanoic acid (CID 66115734) is 3-[2-(cycloheptylamino)-2-oxoethyl]sulfinylbutanoic acid.
What is the SMILES notation for 3-[2-(cycloheptylamino)-2-oxoethyl]sulfinylbutanoic acid?
The canonical SMILES for 3-[2-(cycloheptylamino)-2-oxoethyl]sulfinylbutanoic acid is CC(CC(=O)O)S(=O)CC(=O)NC1CCCCCC1.
What is the InChIKey of 3-[2-(cycloheptylamino)-2-oxoethyl]sulfinylbutanoic acid?
The InChIKey is VXZSRODFLDWEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4S/c1-10(8-13(16)17)19(18)9-12(15)14-11-6-4-2-3-5-7-11/h10-11H,2-9H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-[2-(cycloheptylamino)-2-oxoethyl]sulfinylbutanoic acid?
3-[2-(cycloheptylamino)-2-oxoethyl]sulfinylbutanoic acid has a molecular weight of 289.40 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cycloheptylamino)-2-oxoethyl]sulfinylbutanoic acid is sourced from PubChem (CID 66115734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).