4-methyl-2-[[(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylamino]methyl]pentanoic acid

C16H20N2O6S — CID 120660441

IUPAC4-methyl-2-[[(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylamino]methyl]pentanoic acid
SMILESCC(C)CC(CNS(=O)(=O)c1ccc2c(c1)C(=O)N(C)C2=O)C(=O)O
InChIInChI=1S/C16H20N2O6S/c1-9(2)6-10(16(21)22)8-17-25(23,24)11-4-5-12-13(7-11)15(20)18(3)14(12)19/h4-5,7,9-10,17H,6,8H2,1-3H3,(H,21,22)
InChIKeyPSGIXEPGVLOVSB-UHFFFAOYSA-N
MW368.41 g/mol
LogP0.94
Rot. Bonds7

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

4-methyl-2-[[(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylamino]methyl]pentanoic acid (PubChem CID 120660441) has the molecular formula C16H20N2O6S and a molecular weight of 368.41 g/mol. Its IUPAC name is 4-methyl-2-[[(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylamino]methyl]pentanoic acid
PubChem CID120660441
Molecular FormulaC16H20N2O6S
Molecular Weight368.41 g/mol
Exact Mass368.10
IUPAC Name4-methyl-2-[[(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylamino]methyl]pentanoic acid
SMILESCC(C)CC(CNS(=O)(=O)c1ccc2c(c1)C(=O)N(C)C2=O)C(=O)O
InChIInChI=1S/C16H20N2O6S/c1-9(2)6-10(16(21)22)8-17-25(23,24)11-4-5-12-13(7-11)15(20)18(3)14(12)19/h4-5,7,9-10,17H,6,8H2,1-3H3,(H,21,22)
InChIKeyPSGIXEPGVLOVSB-UHFFFAOYSA-N
XLogP0.94
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-methyl-2-[[(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylamino]methyl]pentanoic acid with MolForge

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Related Compounds

(2R)-3-methyl-2-[(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylamino]butanoic acid
CID 51702634
4-methyl-2-[[(2-oxo-1H-quinolin-6-yl)sulfonylamino]methyl]pentanoic acid
CID 120660467
N-benzyl-2-methyl-1,3-dioxoisoindole-5-sulfonamide
CID 51702797
4-methyl-2-[[(3-propanoylphenyl)sulfonylamino]methyl]pentanoic acid
CID 120660695
4-methyl-2-[[(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)sulfonylamino]methyl]pentanoic acid
CID 120660404
4-methyl-2-[[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]methyl]pentanoic acid
CID 120660544
2-[[(5-chloro-3-pyridinyl)sulfonylamino]methyl]-4-methylpentanoic acid
CID 120660469
2-[[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]sulfonylamino]methyl]-4-methylpentanoic acid
CID 120660555
2-methyl-N-[3-(methylamino)propyl]-1,3-dioxoisoindole-5-sulfonamide
CID 119965032
2-[[[1-(2-methoxyethyl)pyrazol-4-yl]sulfonylamino]methyl]-4-methylpentanoic acid
CID 120660417
2-[[(3-chloro-5-fluorophenyl)sulfonylamino]methyl]-4-methylpentanoic acid
CID 120660622
N-(4-hydroxy-4-phenylbutan-2-yl)-2-methyl-1,3-dioxoisoindole-5-sulfonamide
CID 71852824

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylamino]methyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[[(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylamino]methyl]pentanoic acid (CID 120660441) is 4-methyl-2-[[(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylamino]methyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylamino]methyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylamino]methyl]pentanoic acid is CC(C)CC(CNS(=O)(=O)c1ccc2c(c1)C(=O)N(C)C2=O)C(=O)O.
What is the InChIKey of 4-methyl-2-[[(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylamino]methyl]pentanoic acid?
The InChIKey is PSGIXEPGVLOVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O6S/c1-9(2)6-10(16(21)22)8-17-25(23,24)11-4-5-12-13(7-11)15(20)18(3)14(12)19/h4-5,7,9-10,17H,6,8H2,1-3H3,(H,21,22).
What are the key properties of 4-methyl-2-[[(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylamino]methyl]pentanoic acid?
4-methyl-2-[[(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylamino]methyl]pentanoic acid has a molecular weight of 368.41 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylamino]methyl]pentanoic acid is sourced from PubChem (CID 120660441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).