(2R)-3-methyl-2-[(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylamino]butanoic acid

C14H16N2O6S — CID 51702634

IUPAC(2R)-3-methyl-2-[(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylamino]butanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)C(=O)N(C)C2=O)C(=O)O
InChIInChI=1S/C14H16N2O6S/c1-7(2)11(14(19)20)15-23(21,22)8-4-5-9-10(6-8)13(18)16(3)12(9)17/h4-7,11,15H,1-3H3,(H,19,20)/t11-/m1/s1
InChIKeyQBJYYQHOGZJOBV-LLVKDONJSA-N
MW340.36 g/mol
LogP0.30
Rot. Bonds5

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

(2R)-3-methyl-2-[(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylamino]butanoic acid (PubChem CID 51702634) has the molecular formula C14H16N2O6S and a molecular weight of 340.36 g/mol. Its IUPAC name is (2R)-3-methyl-2-[(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylamino]butanoic acid
PubChem CID51702634
Molecular FormulaC14H16N2O6S
Molecular Weight340.36 g/mol
Exact Mass340.07
IUPAC Name(2R)-3-methyl-2-[(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylamino]butanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)C(=O)N(C)C2=O)C(=O)O
InChIInChI=1S/C14H16N2O6S/c1-7(2)11(14(19)20)15-23(21,22)8-4-5-9-10(6-8)13(18)16(3)12(9)17/h4-7,11,15H,1-3H3,(H,19,20)/t11-/m1/s1
InChIKeyQBJYYQHOGZJOBV-LLVKDONJSA-N
XLogP0.30
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-[[(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylamino]methyl]pentanoic acid
CID 120660441
N-(4-hydroxy-4-phenylbutan-2-yl)-2-methyl-1,3-dioxoisoindole-5-sulfonamide
CID 71852824
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 7127688
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
(2R)-3-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)butanoic acid
CID 79009391
(2S)-2-[[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 10788733
N-(2-amino-1-cyclopropylethyl)-2-methyl-1,3-dioxoisoindole-5-sulfonamide;hydrochloride
CID 119986962
2-[(3-cyano-4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 175237902
(2R)-2-[(4-acetylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 29050959
3-[(1-carboxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 3476550
5-[[(1R)-1-carboxy-2-methylpropyl]sulfamoyl]-2-methoxybenzoic acid
CID 97032269

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylamino]butanoic acid (CID 51702634) is (2R)-3-methyl-2-[(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylamino]butanoic acid is CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)C(=O)N(C)C2=O)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylamino]butanoic acid?
The InChIKey is QBJYYQHOGZJOBV-LLVKDONJSA-N. The full InChI is InChI=1S/C14H16N2O6S/c1-7(2)11(14(19)20)15-23(21,22)8-4-5-9-10(6-8)13(18)16(3)12(9)17/h4-7,11,15H,1-3H3,(H,19,20)/t11-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylamino]butanoic acid?
(2R)-3-methyl-2-[(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylamino]butanoic acid has a molecular weight of 340.36 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylamino]butanoic acid is sourced from PubChem (CID 51702634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).