4-amino-4-oxobutanoic acid;2-sulfobutanedioic acid

C8H13NO10S — CID 157095535

IUPAC4-amino-4-oxobutanoic acid;2-sulfobutanedioic acid
SMILESNC(=O)CCC(=O)O.O=C(O)CC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C4H7NO3.C4H6O7S/c5-3(6)1-2-4(7)8;5-3(6)1-2(4(7)8)12(9,10)11/h1-2H2,(H2,5,6)(H,7,8);2H,1H2,(H,5,6)(H,7,8)(H,9,10,11)
InChIKeyAFDZDFWKICTOHB-UHFFFAOYSA-N
MW315.26 g/mol
LogP-1.86
Rot. Bonds7

About 4-amino-4-oxobutanoic acid;2-sulfobutanedioic acid

4-amino-4-oxobutanoic acid;2-sulfobutanedioic acid (PubChem CID 157095535) has the molecular formula C8H13NO10S and a molecular weight of 315.26 g/mol. Its IUPAC name is 4-amino-4-oxobutanoic acid;2-sulfobutanedioic acid.

Molecular Properties

Compound Name4-amino-4-oxobutanoic acid;2-sulfobutanedioic acid
PubChem CID157095535
Molecular FormulaC8H13NO10S
Molecular Weight315.26 g/mol
Exact Mass315.03
IUPAC Name4-amino-4-oxobutanoic acid;2-sulfobutanedioic acid
SMILESNC(=O)CCC(=O)O.O=C(O)CC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C4H7NO3.C4H6O7S/c5-3(6)1-2-4(7)8;5-3(6)1-2(4(7)8)12(9,10)11/h1-2H2,(H2,5,6)(H,7,8);2H,1H2,(H,5,6)(H,7,8)(H,9,10,11)
InChIKeyAFDZDFWKICTOHB-UHFFFAOYSA-N
XLogP-1.86
TPSA209.36 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.26
LogP ≤ 5-1.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-sulfobutanedioic acid;hydrate
CID 87187855
dodecanamide;2-sulfobutanedioic acid
CID 22635291
potassium;hydride;2-sulfobutanedioic acid
CID 173197982
cyanamide;2-sulfobutanedioic acid
CID 172826907
propane-1,2-diamine;bis(2-sulfobutanedioic acid)
CID 23212052
disodium;hydride;phosphoric acid;2-sulfobutanedioic acid
CID 174265305
prop-2-enoic acid;2-sulfobutanedioic acid
CID 88775821
2-aminoethanesulfonic acid;methane;2-sulfobutanedioic acid
CID 174886730
disodium;hydrogen phosphate;2-sulfobutanedioic acid
CID 172737600
2-sulfobutanedioic acid;undec-10-enoic acid
CID 87708260
4-amino-4-oxobutanoic acid;molybdenum
CID 159348588
4-oxo-3-sulfo-4-sulfooxybutanoic acid
CID 57247480

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-oxobutanoic acid;2-sulfobutanedioic acid?
The IUPAC name of 4-amino-4-oxobutanoic acid;2-sulfobutanedioic acid (CID 157095535) is 4-amino-4-oxobutanoic acid;2-sulfobutanedioic acid.
What is the SMILES notation for 4-amino-4-oxobutanoic acid;2-sulfobutanedioic acid?
The canonical SMILES for 4-amino-4-oxobutanoic acid;2-sulfobutanedioic acid is NC(=O)CCC(=O)O.O=C(O)CC(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 4-amino-4-oxobutanoic acid;2-sulfobutanedioic acid?
The InChIKey is AFDZDFWKICTOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO3.C4H6O7S/c5-3(6)1-2-4(7)8;5-3(6)1-2(4(7)8)12(9,10)11/h1-2H2,(H2,5,6)(H,7,8);2H,1H2,(H,5,6)(H,7,8)(H,9,10,11).
What are the key properties of 4-amino-4-oxobutanoic acid;2-sulfobutanedioic acid?
4-amino-4-oxobutanoic acid;2-sulfobutanedioic acid has a molecular weight of 315.26 g/mol, XLogP of -1.86, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-oxobutanoic acid;2-sulfobutanedioic acid is sourced from PubChem (CID 157095535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).