4-amino-4-oxo-2-(oxolan-2-ylmethylsulfonylamino)butanoic acid

C9H16N2O6S — CID 63246428

IUPAC4-amino-4-oxo-2-(oxolan-2-ylmethylsulfonylamino)butanoic acid
SMILESNC(=O)CC(NS(=O)(=O)CC1CCCO1)C(=O)O
InChIInChI=1S/C9H16N2O6S/c10-8(12)4-7(9(13)14)11-18(15,16)5-6-2-1-3-17-6/h6-7,11H,1-5H2,(H2,10,12)(H,13,14)
InChIKeyFPULYNKAPVQENH-UHFFFAOYSA-N
MW280.30 g/mol
LogP-1.59
Rot. Bonds7

About 4-amino-4-oxo-2-(oxolan-2-ylmethylsulfonylamino)butanoic acid

4-amino-4-oxo-2-(oxolan-2-ylmethylsulfonylamino)butanoic acid (PubChem CID 63246428) has the molecular formula C9H16N2O6S and a molecular weight of 280.30 g/mol. Its IUPAC name is 4-amino-4-oxo-2-(oxolan-2-ylmethylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name4-amino-4-oxo-2-(oxolan-2-ylmethylsulfonylamino)butanoic acid
PubChem CID63246428
Molecular FormulaC9H16N2O6S
Molecular Weight280.30 g/mol
Exact Mass280.07
IUPAC Name4-amino-4-oxo-2-(oxolan-2-ylmethylsulfonylamino)butanoic acid
SMILESNC(=O)CC(NS(=O)(=O)CC1CCCO1)C(=O)O
InChIInChI=1S/C9H16N2O6S/c10-8(12)4-7(9(13)14)11-18(15,16)5-6-2-1-3-17-6/h6-7,11H,1-5H2,(H2,10,12)(H,13,14)
InChIKeyFPULYNKAPVQENH-UHFFFAOYSA-N
XLogP-1.59
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
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

3-methoxy-2-(oxolan-2-ylmethylsulfonylamino)propanoic acid
CID 81076359
(2R)-3-methyl-2-(oxolan-2-ylmethylsulfonylamino)butanoic acid
CID 79011082
3-cyclobutyl-2-(oxan-2-ylmethylsulfonylamino)propanoic acid
CID 146127666
(2R)-2-(oxolan-2-ylmethylsulfonylamino)propanoic acid
CID 78927442
4-amino-4-oxo-2-[3-(oxolan-2-yl)propanoylamino]butanoic acid
CID 43357092
(2S)-4-amino-4-oxo-2-[3-(oxolan-2-yl)propanoylamino]butanoic acid
CID 55230932
(2S)-4-amino-4-oxo-2-[2-(oxolan-2-yl)ethylcarbamoylamino]butanoic acid
CID 63716998
3-(oxolan-2-ylmethylsulfonylamino)butanethioamide
CID 63246950
4-amino-4-oxo-2-(oxolan-2-ylmethylcarbamoylamino)butanoic acid
CID 61191612
N-(3-oxobutan-2-yl)-1-(oxolan-2-yl)methanesulfonamide
CID 64994230
(2R)-2-(oxolan-2-ylmethylsulfonylamino)-2-phenylacetic acid
CID 63247069
2-(oxolan-2-ylmethylsulfonylamino)acetic acid
CID 63246701

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-oxo-2-(oxolan-2-ylmethylsulfonylamino)butanoic acid?
The IUPAC name of 4-amino-4-oxo-2-(oxolan-2-ylmethylsulfonylamino)butanoic acid (CID 63246428) is 4-amino-4-oxo-2-(oxolan-2-ylmethylsulfonylamino)butanoic acid.
What is the SMILES notation for 4-amino-4-oxo-2-(oxolan-2-ylmethylsulfonylamino)butanoic acid?
The canonical SMILES for 4-amino-4-oxo-2-(oxolan-2-ylmethylsulfonylamino)butanoic acid is NC(=O)CC(NS(=O)(=O)CC1CCCO1)C(=O)O.
What is the InChIKey of 4-amino-4-oxo-2-(oxolan-2-ylmethylsulfonylamino)butanoic acid?
The InChIKey is FPULYNKAPVQENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O6S/c10-8(12)4-7(9(13)14)11-18(15,16)5-6-2-1-3-17-6/h6-7,11H,1-5H2,(H2,10,12)(H,13,14).
What are the key properties of 4-amino-4-oxo-2-(oxolan-2-ylmethylsulfonylamino)butanoic acid?
4-amino-4-oxo-2-(oxolan-2-ylmethylsulfonylamino)butanoic acid has a molecular weight of 280.30 g/mol, XLogP of -1.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-oxo-2-(oxolan-2-ylmethylsulfonylamino)butanoic acid is sourced from PubChem (CID 63246428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).