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

C12H21NO5S — CID 62575643

IUPAC3-[2-(cycloheptylamino)-2-oxoethyl]sulfonylpropanoic acid
SMILESO=C(O)CCS(=O)(=O)CC(=O)NC1CCCCCC1
InChIInChI=1S/C12H21NO5S/c14-11(9-19(17,18)8-7-12(15)16)13-10-5-3-1-2-4-6-10/h10H,1-9H2,(H,13,14)(H,15,16)
InChIKeyIIQFHEBACSSHKR-UHFFFAOYSA-N
MW291.37 g/mol
LogP0.71
Rot. Bonds6

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

3-[2-(cycloheptylamino)-2-oxoethyl]sulfonylpropanoic acid (PubChem CID 62575643) has the molecular formula C12H21NO5S and a molecular weight of 291.37 g/mol. Its IUPAC name is 3-[2-(cycloheptylamino)-2-oxoethyl]sulfonylpropanoic acid.

Molecular Properties

Compound Name3-[2-(cycloheptylamino)-2-oxoethyl]sulfonylpropanoic acid
PubChem CID62575643
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Name3-[2-(cycloheptylamino)-2-oxoethyl]sulfonylpropanoic acid
SMILESO=C(O)CCS(=O)(=O)CC(=O)NC1CCCCCC1
InChIInChI=1S/C12H21NO5S/c14-11(9-19(17,18)8-7-12(15)16)13-10-5-3-1-2-4-6-10/h10H,1-9H2,(H,13,14)(H,15,16)
InChIKeyIIQFHEBACSSHKR-UHFFFAOYSA-N
XLogP0.71
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetic acid
CID 43186070
2-(3-aminopropylsulfonyl)-N-cyclopentylacetamide
CID 79015463
4-(cycloheptylamino)-4-oxobutanoic acid
CID 2932888
3-[[2-(cyclohexylamino)-2-oxoethyl]-methylamino]propanoic acid
CID 60986544
3-[[2-(cyclohexylamino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 54925805
N-cycloheptyl-N'-cyclopentylpropanediamide
CID 108942189
3-[carboxymethyl-[2-(cyclopentylamino)-2-oxoethyl]amino]propanoic acid
CID 82327406
6-(cyclohexylcarbamoylamino)-6-oxohexanoic acid
CID 43447271
2-but-2-enylsulfonyl-N-cyclopropylacetamide
CID 76865490
4-[[2-(cycloheptylamino)-2-oxoethyl]-methylamino]butanoic acid
CID 55006417
2-[(4-aminophenyl)methylsulfonyl]-N-cyclohexylacetamide
CID 94804331
3-[[4-(cyclopentylamino)-4-oxobutanoyl]amino]propanoic acid
CID 50968880

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cycloheptylamino)-2-oxoethyl]sulfonylpropanoic acid?
The IUPAC name of 3-[2-(cycloheptylamino)-2-oxoethyl]sulfonylpropanoic acid (CID 62575643) is 3-[2-(cycloheptylamino)-2-oxoethyl]sulfonylpropanoic acid.
What is the SMILES notation for 3-[2-(cycloheptylamino)-2-oxoethyl]sulfonylpropanoic acid?
The canonical SMILES for 3-[2-(cycloheptylamino)-2-oxoethyl]sulfonylpropanoic acid is O=C(O)CCS(=O)(=O)CC(=O)NC1CCCCCC1.
What is the InChIKey of 3-[2-(cycloheptylamino)-2-oxoethyl]sulfonylpropanoic acid?
The InChIKey is IIQFHEBACSSHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5S/c14-11(9-19(17,18)8-7-12(15)16)13-10-5-3-1-2-4-6-10/h10H,1-9H2,(H,13,14)(H,15,16).
What are the key properties of 3-[2-(cycloheptylamino)-2-oxoethyl]sulfonylpropanoic acid?
3-[2-(cycloheptylamino)-2-oxoethyl]sulfonylpropanoic acid has a molecular weight of 291.37 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cycloheptylamino)-2-oxoethyl]sulfonylpropanoic acid is sourced from PubChem (CID 62575643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).