2-aminobutanedioic acid;benzenesulfonic acid

C10H13NO7S — CID 87122496

IUPAC2-aminobutanedioic acid;benzenesulfonic acid
SMILESNC(CC(=O)O)C(=O)O.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C6H6O3S.C4H7NO4/c7-10(8,9)6-4-2-1-3-5-6;5-2(4(8)9)1-3(6)7/h1-5H,(H,7,8,9);2H,1,5H2,(H,6,7)(H,8,9)
InChIKeyFZXIGEWNUBLAFD-UHFFFAOYSA-N
MW291.28 g/mol
LogP-0.19
Rot. Bonds4

About 2-aminobutanedioic acid;benzenesulfonic acid

2-aminobutanedioic acid;benzenesulfonic acid (PubChem CID 87122496) has the molecular formula C10H13NO7S and a molecular weight of 291.28 g/mol. Its IUPAC name is 2-aminobutanedioic acid;benzenesulfonic acid.

Molecular Properties

Compound Name2-aminobutanedioic acid;benzenesulfonic acid
PubChem CID87122496
Molecular FormulaC10H13NO7S
Molecular Weight291.28 g/mol
Exact Mass291.04
IUPAC Name2-aminobutanedioic acid;benzenesulfonic acid
SMILESNC(CC(=O)O)C(=O)O.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C6H6O3S.C4H7NO4/c7-10(8,9)6-4-2-1-3-5-6;5-2(4(8)9)1-3(6)7/h1-5H,(H,7,8,9);2H,1,5H2,(H,6,7)(H,8,9)
InChIKeyFZXIGEWNUBLAFD-UHFFFAOYSA-N
XLogP-0.19
TPSA154.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-aminobutanedioic acid;methanesulfonic acid
CID 87903305
CID 172728144
CID 172728144
benzenesulfonic acid
CID 87196622
2-amino-3-methylbutanoic acid;benzenesulfonic acid
CID 162223719
benzenesulfonic acid;propanoic acid
CID 6713682
2-aminobutanedioic acid;ethanesulfonic acid
CID 175456066
(2S)-2-amino-3-phenylpropanoic acid;4-methylbenzenesulfonic acid
CID 13000996
benzenesulfonic acid;manganese
CID 87184776
benzenesulfonic acid;silane
CID 175365915
tris(2-aminobutanedioic acid);iron(3+)
CID 10456673
potassium benzenesulfonic acid
CID 19930600
2-aminobutanedioic acid;selane
CID 174828111

Frequently Asked Questions

What is the IUPAC name of 2-aminobutanedioic acid;benzenesulfonic acid?
The IUPAC name of 2-aminobutanedioic acid;benzenesulfonic acid (CID 87122496) is 2-aminobutanedioic acid;benzenesulfonic acid.
What is the SMILES notation for 2-aminobutanedioic acid;benzenesulfonic acid?
The canonical SMILES for 2-aminobutanedioic acid;benzenesulfonic acid is NC(CC(=O)O)C(=O)O.O=S(=O)(O)c1ccccc1.
What is the InChIKey of 2-aminobutanedioic acid;benzenesulfonic acid?
The InChIKey is FZXIGEWNUBLAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3S.C4H7NO4/c7-10(8,9)6-4-2-1-3-5-6;5-2(4(8)9)1-3(6)7/h1-5H,(H,7,8,9);2H,1,5H2,(H,6,7)(H,8,9).
What are the key properties of 2-aminobutanedioic acid;benzenesulfonic acid?
2-aminobutanedioic acid;benzenesulfonic acid has a molecular weight of 291.28 g/mol, XLogP of -0.19, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobutanedioic acid;benzenesulfonic acid is sourced from PubChem (CID 87122496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).