methyl 3-methyl-2-(oxan-4-ylsulfonylamino)butanoate

C11H21NO5S — CID 62048094

IUPACmethyl 3-methyl-2-(oxan-4-ylsulfonylamino)butanoate
SMILESCOC(=O)C(NS(=O)(=O)C1CCOCC1)C(C)C
InChIInChI=1S/C11H21NO5S/c1-8(2)10(11(13)16-3)12-18(14,15)9-4-6-17-7-5-9/h8-10,12H,4-7H2,1-3H3
InChIKeyFEXFZHANRGFBOF-UHFFFAOYSA-N
MW279.36 g/mol
LogP0.28
Rot. Bonds5

About methyl 3-methyl-2-(oxan-4-ylsulfonylamino)butanoate

methyl 3-methyl-2-(oxan-4-ylsulfonylamino)butanoate (PubChem CID 62048094) has the molecular formula C11H21NO5S and a molecular weight of 279.36 g/mol. Its IUPAC name is methyl 3-methyl-2-(oxan-4-ylsulfonylamino)butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(oxan-4-ylsulfonylamino)butanoate
PubChem CID62048094
Molecular FormulaC11H21NO5S
Molecular Weight279.36 g/mol
Exact Mass279.11
IUPAC Namemethyl 3-methyl-2-(oxan-4-ylsulfonylamino)butanoate
SMILESCOC(=O)C(NS(=O)(=O)C1CCOCC1)C(C)C
InChIInChI=1S/C11H21NO5S/c1-8(2)10(11(13)16-3)12-18(14,15)9-4-6-17-7-5-9/h8-10,12H,4-7H2,1-3H3
InChIKeyFEXFZHANRGFBOF-UHFFFAOYSA-N
XLogP0.28
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(cyclopropylsulfonylamino)-3-methylbutanoic acid
CID 79011296
methyl 2-bromo-3-(oxan-4-ylsulfonylamino)propanoate
CID 103493673
N-(4-aminobutan-2-yl)oxane-4-sulfonamide
CID 62093127
methyl (2S)-3-methyl-2-(propan-2-ylsulfonylamino)butanoate
CID 63821804
(2-methylpyrazol-3-yl)methyl (2R)-2-(cyclopropylsulfonylamino)-3-methylbutanoate
CID 166242543
(2S,3R)-2-(cyclopropylsulfonylamino)-3-hydroxybutanoic acid
CID 104935303
(2S)-2-[(4-ethylcyclohexyl)sulfonylamino]-3-methylbutanoic acid
CID 143588619
4-amino-2-(oxan-4-ylsulfonylamino)-4-oxobutanoic acid
CID 62049157
N-[1-(1H-pyrazol-4-yl)ethyl]oxane-4-sulfonamide
CID 103854209
1-[(1-methoxy-3-methyl-1-oxobutan-2-yl)sulfamoyl]piperidine-2-carboxylic acid
CID 60857629
(3R)-N-propan-2-yloxolane-3-sulfonamide
CID 97175132
N-(2-hydroxypropyl)oxane-4-sulfonamide
CID 62050306

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-(oxan-4-ylsulfonylamino)butanoate?
The IUPAC name of methyl 3-methyl-2-(oxan-4-ylsulfonylamino)butanoate (CID 62048094) is methyl 3-methyl-2-(oxan-4-ylsulfonylamino)butanoate.
What is the SMILES notation for methyl 3-methyl-2-(oxan-4-ylsulfonylamino)butanoate?
The canonical SMILES for methyl 3-methyl-2-(oxan-4-ylsulfonylamino)butanoate is COC(=O)C(NS(=O)(=O)C1CCOCC1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-(oxan-4-ylsulfonylamino)butanoate?
The InChIKey is FEXFZHANRGFBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5S/c1-8(2)10(11(13)16-3)12-18(14,15)9-4-6-17-7-5-9/h8-10,12H,4-7H2,1-3H3.
What are the key properties of methyl 3-methyl-2-(oxan-4-ylsulfonylamino)butanoate?
methyl 3-methyl-2-(oxan-4-ylsulfonylamino)butanoate has a molecular weight of 279.36 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(oxan-4-ylsulfonylamino)butanoate is sourced from PubChem (CID 62048094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).