2-(cyclohexanecarbonylamino)-4-ethylsulfonylbutanoic acid

C13H23NO5S — CID 108755127

IUPAC2-(cyclohexanecarbonylamino)-4-ethylsulfonylbutanoic acid
SMILESCCS(=O)(=O)CCC(NC(=O)C1CCCCC1)C(=O)O
InChIInChI=1S/C13H23NO5S/c1-2-20(18,19)9-8-11(13(16)17)14-12(15)10-6-4-3-5-7-10/h10-11H,2-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyAZSJATFBCTXJIT-UHFFFAOYSA-N
MW305.40 g/mol
LogP0.96
Rot. Bonds7

About 2-(cyclohexanecarbonylamino)-4-ethylsulfonylbutanoic acid

2-(cyclohexanecarbonylamino)-4-ethylsulfonylbutanoic acid (PubChem CID 108755127) has the molecular formula C13H23NO5S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-(cyclohexanecarbonylamino)-4-ethylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-(cyclohexanecarbonylamino)-4-ethylsulfonylbutanoic acid
PubChem CID108755127
Molecular FormulaC13H23NO5S
Molecular Weight305.40 g/mol
Exact Mass305.13
IUPAC Name2-(cyclohexanecarbonylamino)-4-ethylsulfonylbutanoic acid
SMILESCCS(=O)(=O)CCC(NC(=O)C1CCCCC1)C(=O)O
InChIInChI=1S/C13H23NO5S/c1-2-20(18,19)9-8-11(13(16)17)14-12(15)10-6-4-3-5-7-10/h10-11H,2-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyAZSJATFBCTXJIT-UHFFFAOYSA-N
XLogP0.96
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cycloheptanecarbonylamino)-4-methoxybutanoic acid
CID 55091388
(2S)-2-(cyclohexanecarbonylamino)-4-methylsulfanylbutanoic acid
CID 40617599
(2R)-2-(cyclooctanecarbonylamino)hexanedioic acid
CID 107831603
2-(cycloheptanecarbonylamino)-5-methoxypentanoic acid
CID 81077074
2-(cyclooctanecarbonylamino)-4-methylpentanoic acid
CID 65018915
(2S)-2-(cycloheptanecarbonylamino)-4-methylpentanoic acid
CID 22872515
(2S)-6-amino-2-(cyclohexanecarbonylamino)hexanoic acid
CID 22838737
(2R)-2-(cyclobutanecarbonylamino)-4-hydroxybutanoic acid
CID 107823219
2-(cycloheptanecarbonylamino)-3-methoxypropanoic acid
CID 81077203
2-(cyclobutanecarbonylamino)pentanedioic acid
CID 60657073
4-methylsulfonyl-2-[[(3R)-piperidine-3-carbonyl]amino]butanoic acid
CID 81140712
N-pentan-2-ylcyclohexanecarboxamide
CID 19916603

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexanecarbonylamino)-4-ethylsulfonylbutanoic acid?
The IUPAC name of 2-(cyclohexanecarbonylamino)-4-ethylsulfonylbutanoic acid (CID 108755127) is 2-(cyclohexanecarbonylamino)-4-ethylsulfonylbutanoic acid.
What is the SMILES notation for 2-(cyclohexanecarbonylamino)-4-ethylsulfonylbutanoic acid?
The canonical SMILES for 2-(cyclohexanecarbonylamino)-4-ethylsulfonylbutanoic acid is CCS(=O)(=O)CCC(NC(=O)C1CCCCC1)C(=O)O.
What is the InChIKey of 2-(cyclohexanecarbonylamino)-4-ethylsulfonylbutanoic acid?
The InChIKey is AZSJATFBCTXJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5S/c1-2-20(18,19)9-8-11(13(16)17)14-12(15)10-6-4-3-5-7-10/h10-11H,2-9H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-(cyclohexanecarbonylamino)-4-ethylsulfonylbutanoic acid?
2-(cyclohexanecarbonylamino)-4-ethylsulfonylbutanoic acid has a molecular weight of 305.40 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexanecarbonylamino)-4-ethylsulfonylbutanoic acid is sourced from PubChem (CID 108755127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).