1-amino-4-(1,3-dioxoisoindol-2-yl)-1-oxobutane-2-sulfonic acid

C12H12N2O6S — CID 174304995

IUPAC1-amino-4-(1,3-dioxoisoindol-2-yl)-1-oxobutane-2-sulfonic acid
SMILESNC(=O)C(CCN1C(=O)c2ccccc2C1=O)S(=O)(=O)O
InChIInChI=1S/C12H12N2O6S/c13-10(15)9(21(18,19)20)5-6-14-11(16)7-3-1-2-4-8(7)12(14)17/h1-4,9H,5-6H2,(H2,13,15)(H,18,19,20)
InChIKeyBFFZFPDYGZGCRF-UHFFFAOYSA-N
MW312.30 g/mol
LogP-0.59
Rot. Bonds5

About 1-amino-4-(1,3-dioxoisoindol-2-yl)-1-oxobutane-2-sulfonic acid

1-amino-4-(1,3-dioxoisoindol-2-yl)-1-oxobutane-2-sulfonic acid (PubChem CID 174304995) has the molecular formula C12H12N2O6S and a molecular weight of 312.30 g/mol. Its IUPAC name is 1-amino-4-(1,3-dioxoisoindol-2-yl)-1-oxobutane-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-4-(1,3-dioxoisoindol-2-yl)-1-oxobutane-2-sulfonic acid
PubChem CID174304995
Molecular FormulaC12H12N2O6S
Molecular Weight312.30 g/mol
Exact Mass312.04
IUPAC Name1-amino-4-(1,3-dioxoisoindol-2-yl)-1-oxobutane-2-sulfonic acid
SMILESNC(=O)C(CCN1C(=O)c2ccccc2C1=O)S(=O)(=O)O
InChIInChI=1S/C12H12N2O6S/c13-10(15)9(21(18,19)20)5-6-14-11(16)7-3-1-2-4-8(7)12(14)17/h1-4,9H,5-6H2,(H2,13,15)(H,18,19,20)
InChIKeyBFFZFPDYGZGCRF-UHFFFAOYSA-N
XLogP-0.59
TPSA134.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(1,3-dioxoisoindol-2-yl)pentanamide
CID 86775352
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[(3R)-3-methyl-4-oxopentyl]isoindole-1,3-dione
CID 821234
3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonic acid
CID 3385233
2-(4-hydroxybutyl)isoindole-1,3-dione;2-(3-hydroxypropyl)isoindole-1,3-dione
CID 21468228
propan-2-yl 2-chloro-4-(1,3-dioxoisoindol-2-yl)butanoate
CID 133080817
4-(1,3-dioxoisoindol-2-yl)butan-2-yl methanesulfonate
CID 138695385
2-[(3R,4S)-3-hydroxy-4-methyl-5-oxohexyl]isoindole-1,3-dione
CID 59923990
4-(1,3-dioxoisoindol-2-yl)-2-[(4-phenylphenyl)sulfonylamino]butanoic acid
CID 18682832
(2S)-5-(1,3-dioxoisoindol-2-yl)-2-hydroxypentanoic acid
CID 22795885
2-(2-aminoethyl)isoindole-1,3-dione;hydrochloride
CID 22063849
tetrakis[4-(1,3-dioxoisoindol-2-yl)butyl]azanium
CID 10056713

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-(1,3-dioxoisoindol-2-yl)-1-oxobutane-2-sulfonic acid?
The IUPAC name of 1-amino-4-(1,3-dioxoisoindol-2-yl)-1-oxobutane-2-sulfonic acid (CID 174304995) is 1-amino-4-(1,3-dioxoisoindol-2-yl)-1-oxobutane-2-sulfonic acid.
What is the SMILES notation for 1-amino-4-(1,3-dioxoisoindol-2-yl)-1-oxobutane-2-sulfonic acid?
The canonical SMILES for 1-amino-4-(1,3-dioxoisoindol-2-yl)-1-oxobutane-2-sulfonic acid is NC(=O)C(CCN1C(=O)c2ccccc2C1=O)S(=O)(=O)O.
What is the InChIKey of 1-amino-4-(1,3-dioxoisoindol-2-yl)-1-oxobutane-2-sulfonic acid?
The InChIKey is BFFZFPDYGZGCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6S/c13-10(15)9(21(18,19)20)5-6-14-11(16)7-3-1-2-4-8(7)12(14)17/h1-4,9H,5-6H2,(H2,13,15)(H,18,19,20).
What are the key properties of 1-amino-4-(1,3-dioxoisoindol-2-yl)-1-oxobutane-2-sulfonic acid?
1-amino-4-(1,3-dioxoisoindol-2-yl)-1-oxobutane-2-sulfonic acid has a molecular weight of 312.30 g/mol, XLogP of -0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(1,3-dioxoisoindol-2-yl)-1-oxobutane-2-sulfonic acid is sourced from PubChem (CID 174304995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).