3-cyclobutyl-2-(oxan-2-ylmethylsulfonylamino)propanoic acid

C13H23NO5S — CID 146127666

IUPAC3-cyclobutyl-2-(oxan-2-ylmethylsulfonylamino)propanoic acid
SMILESO=C(O)C(CC1CCC1)NS(=O)(=O)CC1CCCCO1
InChIInChI=1S/C13H23NO5S/c15-13(16)12(8-10-4-3-5-10)14-20(17,18)9-11-6-1-2-7-19-11/h10-12,14H,1-9H2,(H,15,16)
InChIKeyXYPXMYUEPKNAER-UHFFFAOYSA-N
MW305.40 g/mol
LogP1.12
Rot. Bonds7

About 3-cyclobutyl-2-(oxan-2-ylmethylsulfonylamino)propanoic acid

3-cyclobutyl-2-(oxan-2-ylmethylsulfonylamino)propanoic acid (PubChem CID 146127666) has the molecular formula C13H23NO5S and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-cyclobutyl-2-(oxan-2-ylmethylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name3-cyclobutyl-2-(oxan-2-ylmethylsulfonylamino)propanoic acid
PubChem CID146127666
Molecular FormulaC13H23NO5S
Molecular Weight305.40 g/mol
Exact Mass305.13
IUPAC Name3-cyclobutyl-2-(oxan-2-ylmethylsulfonylamino)propanoic acid
SMILESO=C(O)C(CC1CCC1)NS(=O)(=O)CC1CCCCO1
InChIInChI=1S/C13H23NO5S/c15-13(16)12(8-10-4-3-5-10)14-20(17,18)9-11-6-1-2-7-19-11/h10-12,14H,1-9H2,(H,15,16)
InChIKeyXYPXMYUEPKNAER-UHFFFAOYSA-N
XLogP1.12
TPSA92.70 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 ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-4-oxo-2-(oxolan-2-ylmethylsulfonylamino)butanoic acid
CID 63246428
3-methoxy-2-(oxolan-2-ylmethylsulfonylamino)propanoic acid
CID 81076359
(2R)-2-(oxolan-2-ylmethylsulfonylamino)propanoic acid
CID 78927442
(2R)-3-methyl-2-(oxolan-2-ylmethylsulfonylamino)butanoic acid
CID 79011082
N-(2-amino-1-cyclopentylethyl)-1-(oxan-2-yl)methanesulfonamide;hydrochloride
CID 120584818
N-(3-oxobutan-2-yl)-1-(oxolan-2-yl)methanesulfonamide
CID 64994230
(2R)-2-(oxolan-2-ylmethylsulfonylamino)-2-phenylacetic acid
CID 63247069
2-(cyclohexylmethylsulfonylamino)-4-hydroxybutanoic acid
CID 54947785
2-(oxolan-2-ylmethylsulfonylamino)acetic acid
CID 63246701
2-(cyclohexylmethylsulfonylamino)pentanedioic acid
CID 61453777
2-(oxan-2-ylmethylsulfonyl)ethanol
CID 71857024
1-(oxan-2-yl)-N-(1-piperidin-3-ylethyl)methanesulfonamide;hydrochloride
CID 119970218

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-2-(oxan-2-ylmethylsulfonylamino)propanoic acid?
The IUPAC name of 3-cyclobutyl-2-(oxan-2-ylmethylsulfonylamino)propanoic acid (CID 146127666) is 3-cyclobutyl-2-(oxan-2-ylmethylsulfonylamino)propanoic acid.
What is the SMILES notation for 3-cyclobutyl-2-(oxan-2-ylmethylsulfonylamino)propanoic acid?
The canonical SMILES for 3-cyclobutyl-2-(oxan-2-ylmethylsulfonylamino)propanoic acid is O=C(O)C(CC1CCC1)NS(=O)(=O)CC1CCCCO1.
What is the InChIKey of 3-cyclobutyl-2-(oxan-2-ylmethylsulfonylamino)propanoic acid?
The InChIKey is XYPXMYUEPKNAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5S/c15-13(16)12(8-10-4-3-5-10)14-20(17,18)9-11-6-1-2-7-19-11/h10-12,14H,1-9H2,(H,15,16).
What are the key properties of 3-cyclobutyl-2-(oxan-2-ylmethylsulfonylamino)propanoic acid?
3-cyclobutyl-2-(oxan-2-ylmethylsulfonylamino)propanoic acid has a molecular weight of 305.40 g/mol, XLogP of 1.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-2-(oxan-2-ylmethylsulfonylamino)propanoic acid is sourced from PubChem (CID 146127666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).