(2R)-2-[(1,3-dioxoisoindol-5-yl)sulfonylamino]-4-methylsulfanylbutanoic acid

C13H14N2O6S2 — CID 100820384

IUPAC(2R)-2-[(1,3-dioxoisoindol-5-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)C(=O)NC2=O)C(=O)O
InChIInChI=1S/C13H14N2O6S2/c1-22-5-4-10(13(18)19)15-23(20,21)7-2-3-8-9(6-7)12(17)14-11(8)16/h2-3,6,10,15H,4-5H2,1H3,(H,18,19)(H,14,16,17)/t10-/m1/s1
InChIKeyNAYMKTUPYBSMSZ-SNVBAGLBSA-N
MW358.40 g/mol
LogP0.05
Rot. Bonds7

About (2R)-2-[(1,3-dioxoisoindol-5-yl)sulfonylamino]-4-methylsulfanylbutanoic acid

(2R)-2-[(1,3-dioxoisoindol-5-yl)sulfonylamino]-4-methylsulfanylbutanoic acid (PubChem CID 100820384) has the molecular formula C13H14N2O6S2 and a molecular weight of 358.40 g/mol. Its IUPAC name is (2R)-2-[(1,3-dioxoisoindol-5-yl)sulfonylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1,3-dioxoisoindol-5-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
PubChem CID100820384
Molecular FormulaC13H14N2O6S2
Molecular Weight358.40 g/mol
Exact Mass358.03
IUPAC Name(2R)-2-[(1,3-dioxoisoindol-5-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)C(=O)NC2=O)C(=O)O
InChIInChI=1S/C13H14N2O6S2/c1-22-5-4-10(13(18)19)15-23(20,21)7-2-3-8-9(6-7)12(17)14-11(8)16/h2-3,6,10,15H,4-5H2,1H3,(H,18,19)(H,14,16,17)/t10-/m1/s1
InChIKeyNAYMKTUPYBSMSZ-SNVBAGLBSA-N
XLogP0.05
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 28828984
2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 3157171
(2R)-4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid
CID 2055040
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 3153126
(2R)-4-methylsulfanyl-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid
CID 35767047
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 35767120
2-[(3-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43084186
methyl 2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate
CID 21233948
2-[(4-carbamoylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43241523
(2S)-2-[(4-cyano-3-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 106831491
(2S)-4-methylsulfanyl-2-[(3-nitrophenyl)sulfonylamino]butanoic acid
CID 29043830
5-[(1-carboxy-3-methylsulfanylpropyl)sulfamoyl]-2-methoxybenzoic acid
CID 102552943

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1,3-dioxoisoindol-5-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(1,3-dioxoisoindol-5-yl)sulfonylamino]-4-methylsulfanylbutanoic acid (CID 100820384) is (2R)-2-[(1,3-dioxoisoindol-5-yl)sulfonylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(1,3-dioxoisoindol-5-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(1,3-dioxoisoindol-5-yl)sulfonylamino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)C(=O)NC2=O)C(=O)O.
What is the InChIKey of (2R)-2-[(1,3-dioxoisoindol-5-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is NAYMKTUPYBSMSZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H14N2O6S2/c1-22-5-4-10(13(18)19)15-23(20,21)7-2-3-8-9(6-7)12(17)14-11(8)16/h2-3,6,10,15H,4-5H2,1H3,(H,18,19)(H,14,16,17)/t10-/m1/s1.
What are the key properties of (2R)-2-[(1,3-dioxoisoindol-5-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(1,3-dioxoisoindol-5-yl)sulfonylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 358.40 g/mol, XLogP of 0.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1,3-dioxoisoindol-5-yl)sulfonylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 100820384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).