3-(cyclohexylmethylsulfonylamino)-2-methoxypropanoic acid

C11H21NO5S — CID 104936692

IUPAC3-(cyclohexylmethylsulfonylamino)-2-methoxypropanoic acid
SMILESCOC(CNS(=O)(=O)CC1CCCCC1)C(=O)O
InChIInChI=1S/C11H21NO5S/c1-17-10(11(13)14)7-12-18(15,16)8-9-5-3-2-4-6-9/h9-10,12H,2-8H2,1H3,(H,13,14)
InChIKeyWHZXOACYWVAGEF-UHFFFAOYSA-N
MW279.36 g/mol
LogP0.59
Rot. Bonds7

About 3-(cyclohexylmethylsulfonylamino)-2-methoxypropanoic acid

3-(cyclohexylmethylsulfonylamino)-2-methoxypropanoic acid (PubChem CID 104936692) has the molecular formula C11H21NO5S and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-(cyclohexylmethylsulfonylamino)-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-(cyclohexylmethylsulfonylamino)-2-methoxypropanoic acid
PubChem CID104936692
Molecular FormulaC11H21NO5S
Molecular Weight279.36 g/mol
Exact Mass279.11
IUPAC Name3-(cyclohexylmethylsulfonylamino)-2-methoxypropanoic acid
SMILESCOC(CNS(=O)(=O)CC1CCCCC1)C(=O)O
InChIInChI=1S/C11H21NO5S/c1-17-10(11(13)14)7-12-18(15,16)8-9-5-3-2-4-6-9/h9-10,12H,2-8H2,1H3,(H,13,14)
InChIKeyWHZXOACYWVAGEF-UHFFFAOYSA-N
XLogP0.59
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclohexyl-N-(2,2-dimethoxyethyl)methanesulfonamide
CID 62967339
1-cyclohexyl-N-(2-methylpropyl)methanesulfonamide
CID 62735180
2-methoxy-3-(propylsulfonylamino)propanoic acid
CID 104936724
1-cyclohexyl-N-(2,2-diethoxyethyl)methanesulfonamide
CID 79547818
1-cyclopropyl-N-(2,2-dimethoxyethyl)methanesulfonamide
CID 64987276
2-methoxy-3-(2-methoxyethylsulfonylamino)propanoic acid
CID 104936769
(2S)-2-(cyclohexylmethylsulfonylamino)-3,3-dimethylbutanoic acid
CID 61454161
5-(cyclohexylmethylsulfonylamino)-2-methylpentanoic acid
CID 104682974
(2S)-3-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-2-methoxypropanoic acid
CID 139014460
2-methoxy-3-(3-methoxypropylsulfonylamino)propanoic acid
CID 104936720
4-(cyclohexylmethylsulfonylamino)-2,2-dimethylbutanoic acid
CID 114285500
3-(cyclopentylcarbamoylamino)-2-methoxypropanoic acid
CID 106108236

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethylsulfonylamino)-2-methoxypropanoic acid?
The IUPAC name of 3-(cyclohexylmethylsulfonylamino)-2-methoxypropanoic acid (CID 104936692) is 3-(cyclohexylmethylsulfonylamino)-2-methoxypropanoic acid.
What is the SMILES notation for 3-(cyclohexylmethylsulfonylamino)-2-methoxypropanoic acid?
The canonical SMILES for 3-(cyclohexylmethylsulfonylamino)-2-methoxypropanoic acid is COC(CNS(=O)(=O)CC1CCCCC1)C(=O)O.
What is the InChIKey of 3-(cyclohexylmethylsulfonylamino)-2-methoxypropanoic acid?
The InChIKey is WHZXOACYWVAGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5S/c1-17-10(11(13)14)7-12-18(15,16)8-9-5-3-2-4-6-9/h9-10,12H,2-8H2,1H3,(H,13,14).
What are the key properties of 3-(cyclohexylmethylsulfonylamino)-2-methoxypropanoic acid?
3-(cyclohexylmethylsulfonylamino)-2-methoxypropanoic acid has a molecular weight of 279.36 g/mol, XLogP of 0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethylsulfonylamino)-2-methoxypropanoic acid is sourced from PubChem (CID 104936692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).