4-[2,2-bis(methylsulfonyl)ethoxyamino]-4-oxobutanoic acid

C8H15NO8S2 — CID 174958379

IUPAC4-[2,2-bis(methylsulfonyl)ethoxyamino]-4-oxobutanoic acid
SMILESCS(=O)(=O)C(CONC(=O)CCC(=O)O)S(C)(=O)=O
InChIInChI=1S/C8H15NO8S2/c1-18(13,14)8(19(2,15)16)5-17-9-6(10)3-4-7(11)12/h8H,3-5H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyKIWSPSZEQWKPHL-UHFFFAOYSA-N
MW317.34 g/mol
LogP-1.69
Rot. Bonds8

About 4-[2,2-bis(methylsulfonyl)ethoxyamino]-4-oxobutanoic acid

4-[2,2-bis(methylsulfonyl)ethoxyamino]-4-oxobutanoic acid (PubChem CID 174958379) has the molecular formula C8H15NO8S2 and a molecular weight of 317.34 g/mol. Its IUPAC name is 4-[2,2-bis(methylsulfonyl)ethoxyamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2,2-bis(methylsulfonyl)ethoxyamino]-4-oxobutanoic acid
PubChem CID174958379
Molecular FormulaC8H15NO8S2
Molecular Weight317.34 g/mol
Exact Mass317.02
IUPAC Name4-[2,2-bis(methylsulfonyl)ethoxyamino]-4-oxobutanoic acid
SMILESCS(=O)(=O)C(CONC(=O)CCC(=O)O)S(C)(=O)=O
InChIInChI=1S/C8H15NO8S2/c1-18(13,14)8(19(2,15)16)5-17-9-6(10)3-4-7(11)12/h8H,3-5H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyKIWSPSZEQWKPHL-UHFFFAOYSA-N
XLogP-1.69
TPSA143.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 5-1.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(acetyloxyamino)-4-oxobutanoic acid
CID 139972378
4-(methoxyamino)-4-oxobutanoic acid
CID 64974135
N-(2-methylpropoxy)butanamide
CID 87986570
acetamide;butanedioic acid
CID 175267619
4-(carbamoylperoxyamino)-4-oxobutanoic acid
CID 19094886
4-[[3-(2-cyanoethylamino)-2-methylsulfonyl-3-oxopropyl]amino]-4-oxobutanoic acid
CID 87993725
2-(heptanoylamino)oxyacetic acid
CID 63915342
butanedioic acid;dimethyl sulfate
CID 159716161
2-aminopentanedioic acid;methanesulfonic acid
CID 87765060
3-cyclopentyl-N-(2-methylpropoxy)propanamide
CID 115409709
4-[[(3S)-1-amino-4-oxopentan-3-yl]amino]-4-oxobutanoic acid
CID 121429263
bis(butanedioic acid);hydroxylamine
CID 174855273

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-bis(methylsulfonyl)ethoxyamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2,2-bis(methylsulfonyl)ethoxyamino]-4-oxobutanoic acid (CID 174958379) is 4-[2,2-bis(methylsulfonyl)ethoxyamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2,2-bis(methylsulfonyl)ethoxyamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2,2-bis(methylsulfonyl)ethoxyamino]-4-oxobutanoic acid is CS(=O)(=O)C(CONC(=O)CCC(=O)O)S(C)(=O)=O.
What is the InChIKey of 4-[2,2-bis(methylsulfonyl)ethoxyamino]-4-oxobutanoic acid?
The InChIKey is KIWSPSZEQWKPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO8S2/c1-18(13,14)8(19(2,15)16)5-17-9-6(10)3-4-7(11)12/h8H,3-5H2,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 4-[2,2-bis(methylsulfonyl)ethoxyamino]-4-oxobutanoic acid?
4-[2,2-bis(methylsulfonyl)ethoxyamino]-4-oxobutanoic acid has a molecular weight of 317.34 g/mol, XLogP of -1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-bis(methylsulfonyl)ethoxyamino]-4-oxobutanoic acid is sourced from PubChem (CID 174958379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).