1-[(2-tert-butylsulfonylacetyl)amino]cyclohexane-1-carboxylic acid

C13H23NO5S — CID 120512776

IUPAC1-[(2-tert-butylsulfonylacetyl)amino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)S(=O)(=O)CC(=O)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H23NO5S/c1-12(2,3)20(18,19)9-10(15)14-13(11(16)17)7-5-4-6-8-13/h4-9H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyJVOLMIOFJRKRBZ-UHFFFAOYSA-N
MW305.40 g/mol
LogP1.10
Rot. Bonds4

About 1-[(2-tert-butylsulfonylacetyl)amino]cyclohexane-1-carboxylic acid

1-[(2-tert-butylsulfonylacetyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 120512776) has the molecular formula C13H23NO5S and a molecular weight of 305.40 g/mol. Its IUPAC name is 1-[(2-tert-butylsulfonylacetyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-tert-butylsulfonylacetyl)amino]cyclohexane-1-carboxylic acid
PubChem CID120512776
Molecular FormulaC13H23NO5S
Molecular Weight305.40 g/mol
Exact Mass305.13
IUPAC Name1-[(2-tert-butylsulfonylacetyl)amino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)S(=O)(=O)CC(=O)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H23NO5S/c1-12(2,3)20(18,19)9-10(15)14-13(11(16)17)7-5-4-6-8-13/h4-9H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyJVOLMIOFJRKRBZ-UHFFFAOYSA-N
XLogP1.10
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-ethylsulfonylacetyl)amino]cyclobutane-1-carboxylic acid
CID 115910174
1-[(3-amino-3-methylbutanoyl)amino]cyclohexane-1-carboxylic acid
CID 64676761
1-[(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]cyclohexane-1-carboxylic acid
CID 120666261
1-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]cyclopentane-1-carboxylic acid
CID 43351064
1-[(6-amino-4,4-dimethylhexanoyl)amino]cyclohexane-1-carboxylic acid
CID 65292201
1-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]cyclopentane-1-carboxylic acid
CID 65241928
1-(hexanoylamino)cycloheptane-1-carboxylic acid
CID 43341577
1-[(6-amino-4,4-dimethylhexanoyl)amino]cyclopentane-1-carboxylic acid
CID 65292395
1-(3-carboxypropanoylamino)cyclopentane-1-carboxylic acid
CID 13376659
1-[[2-methyl-2-(methylamino)propanoyl]amino]cycloheptane-1-carboxylic acid
CID 62846183
1-(3-methoxypropanoylamino)cyclopentane-1-carboxylic acid
CID 22574849
1-(3-cyclohexylpropanoylamino)cyclopentane-1-carboxylic acid
CID 43329530

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butylsulfonylacetyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(2-tert-butylsulfonylacetyl)amino]cyclohexane-1-carboxylic acid (CID 120512776) is 1-[(2-tert-butylsulfonylacetyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-tert-butylsulfonylacetyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(2-tert-butylsulfonylacetyl)amino]cyclohexane-1-carboxylic acid is CC(C)(C)S(=O)(=O)CC(=O)NC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[(2-tert-butylsulfonylacetyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is JVOLMIOFJRKRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5S/c1-12(2,3)20(18,19)9-10(15)14-13(11(16)17)7-5-4-6-8-13/h4-9H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 1-[(2-tert-butylsulfonylacetyl)amino]cyclohexane-1-carboxylic acid?
1-[(2-tert-butylsulfonylacetyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 305.40 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butylsulfonylacetyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120512776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).