4-amino-2-(oxan-4-ylsulfonylamino)-4-oxobutanoic acid

C9H16N2O6S — CID 62049157

IUPAC4-amino-2-(oxan-4-ylsulfonylamino)-4-oxobutanoic acid
SMILESNC(=O)CC(NS(=O)(=O)C1CCOCC1)C(=O)O
InChIInChI=1S/C9H16N2O6S/c10-8(12)5-7(9(13)14)11-18(15,16)6-1-3-17-4-2-6/h6-7,11H,1-5H2,(H2,10,12)(H,13,14)
InChIKeyXRCFHIXZLAQDNS-UHFFFAOYSA-N
MW280.30 g/mol
LogP-1.59
Rot. Bonds6

About 4-amino-2-(oxan-4-ylsulfonylamino)-4-oxobutanoic acid

4-amino-2-(oxan-4-ylsulfonylamino)-4-oxobutanoic acid (PubChem CID 62049157) has the molecular formula C9H16N2O6S and a molecular weight of 280.30 g/mol. Its IUPAC name is 4-amino-2-(oxan-4-ylsulfonylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-(oxan-4-ylsulfonylamino)-4-oxobutanoic acid
PubChem CID62049157
Molecular FormulaC9H16N2O6S
Molecular Weight280.30 g/mol
Exact Mass280.07
IUPAC Name4-amino-2-(oxan-4-ylsulfonylamino)-4-oxobutanoic acid
SMILESNC(=O)CC(NS(=O)(=O)C1CCOCC1)C(=O)O
InChIInChI=1S/C9H16N2O6S/c10-8(12)5-7(9(13)14)11-18(15,16)6-1-3-17-4-2-6/h6-7,11H,1-5H2,(H2,10,12)(H,13,14)
InChIKeyXRCFHIXZLAQDNS-UHFFFAOYSA-N
XLogP-1.59
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 5-1.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-hydroxy-2-(oxan-4-ylsulfonylamino)butanoic acid
CID 104933880
(2S)-2-(oxan-4-ylsulfonylamino)-3-phenylpropanoic acid
CID 62048619
4-methylsulfanyl-2-(oxan-4-ylsulfonylamino)butanoic acid
CID 55031614
(2S)-2-(cyclopropylsulfonylamino)-4-methoxy-4-oxobutanoic acid
CID 64553878
(2S)-4-amino-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanoic acid
CID 110837443
2-methyl-3-(oxan-4-ylsulfonylamino)propanoic acid
CID 62675881
2-(cyclopentylsulfonylamino)-3-hydroxypropanoic acid
CID 105360687
(2S)-4-amino-4-oxo-2-(propan-2-ylsulfonylamino)butanoic acid
CID 63715580
4-amino-2-[(2-methylpiperidin-1-yl)sulfonylamino]-4-oxobutanoic acid
CID 43210817
4-amino-2-(oxane-3-carbonylamino)-4-oxobutanoic acid
CID 55110091
methyl 3-methyl-2-(oxan-4-ylsulfonylamino)butanoate
CID 62048094
N-(4-aminobutan-2-yl)oxane-4-sulfonamide
CID 62093127

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(oxan-4-ylsulfonylamino)-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-(oxan-4-ylsulfonylamino)-4-oxobutanoic acid (CID 62049157) is 4-amino-2-(oxan-4-ylsulfonylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-(oxan-4-ylsulfonylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-(oxan-4-ylsulfonylamino)-4-oxobutanoic acid is NC(=O)CC(NS(=O)(=O)C1CCOCC1)C(=O)O.
What is the InChIKey of 4-amino-2-(oxan-4-ylsulfonylamino)-4-oxobutanoic acid?
The InChIKey is XRCFHIXZLAQDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O6S/c10-8(12)5-7(9(13)14)11-18(15,16)6-1-3-17-4-2-6/h6-7,11H,1-5H2,(H2,10,12)(H,13,14).
What are the key properties of 4-amino-2-(oxan-4-ylsulfonylamino)-4-oxobutanoic acid?
4-amino-2-(oxan-4-ylsulfonylamino)-4-oxobutanoic acid has a molecular weight of 280.30 g/mol, XLogP of -1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(oxan-4-ylsulfonylamino)-4-oxobutanoic acid is sourced from PubChem (CID 62049157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).