methyl 3-amino-2-(butylsulfonylamino)propanoate

C8H18N2O4S — CID 19066399

IUPACmethyl 3-amino-2-(butylsulfonylamino)propanoate
SMILESCCCCS(=O)(=O)NC(CN)C(=O)OC
InChIInChI=1S/C8H18N2O4S/c1-3-4-5-15(12,13)10-7(6-9)8(11)14-2/h7,10H,3-6,9H2,1-2H3
InChIKeyOYMDWYWNIGOLKW-UHFFFAOYSA-N
MW238.31 g/mol
LogP-0.79
Rot. Bonds7

About methyl 3-amino-2-(butylsulfonylamino)propanoate

methyl 3-amino-2-(butylsulfonylamino)propanoate (PubChem CID 19066399) has the molecular formula C8H18N2O4S and a molecular weight of 238.31 g/mol. Its IUPAC name is methyl 3-amino-2-(butylsulfonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(butylsulfonylamino)propanoate
PubChem CID19066399
Molecular FormulaC8H18N2O4S
Molecular Weight238.31 g/mol
Exact Mass238.10
IUPAC Namemethyl 3-amino-2-(butylsulfonylamino)propanoate
SMILESCCCCS(=O)(=O)NC(CN)C(=O)OC
InChIInChI=1S/C8H18N2O4S/c1-3-4-5-15(12,13)10-7(6-9)8(11)14-2/h7,10H,3-6,9H2,1-2H3
InChIKeyOYMDWYWNIGOLKW-UHFFFAOYSA-N
XLogP-0.79
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-3-amino-2-(butylsulfonylamino)propanoate
CID 10752421
methyl (2R)-2-(butylsulfonylamino)-3-hydroxypropanoate
CID 93038199
methyl (2S)-4-amino-2-(butylsulfonylamino)butanoate;hydrochloride
CID 22859106
methyl 4-amino-2-(butylsulfonylamino)-4-oxobutanoate
CID 57264871
tert-butyl (2R)-3-amino-2-(propylsulfonylamino)propanoate
CID 59913383
(2R)-2-(butylsulfonylamino)butanoic acid
CID 42255264
(2S)-2-(butylsulfonylamino)pentanoic acid
CID 93252473
methyl (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butylsulfonylamino)propanoate
CID 10070417
methyl 2-(butylsulfonylamino)-3-[4-(2-hydroxyethylamino)phenyl]propanoate
CID 70075548
(2S)-6-amino-2-(dodecylsulfonylamino)hexanoic acid
CID 22878838
(2R)-2-(butylsulfonylamino)propanoate
CID 2447741
ethyl 2-(3-chloropropylsulfonylamino)-4-methylpentanoate
CID 163488373

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(butylsulfonylamino)propanoate?
The IUPAC name of methyl 3-amino-2-(butylsulfonylamino)propanoate (CID 19066399) is methyl 3-amino-2-(butylsulfonylamino)propanoate.
What is the SMILES notation for methyl 3-amino-2-(butylsulfonylamino)propanoate?
The canonical SMILES for methyl 3-amino-2-(butylsulfonylamino)propanoate is CCCCS(=O)(=O)NC(CN)C(=O)OC.
What is the InChIKey of methyl 3-amino-2-(butylsulfonylamino)propanoate?
The InChIKey is OYMDWYWNIGOLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O4S/c1-3-4-5-15(12,13)10-7(6-9)8(11)14-2/h7,10H,3-6,9H2,1-2H3.
What are the key properties of methyl 3-amino-2-(butylsulfonylamino)propanoate?
methyl 3-amino-2-(butylsulfonylamino)propanoate has a molecular weight of 238.31 g/mol, XLogP of -0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(butylsulfonylamino)propanoate is sourced from PubChem (CID 19066399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).