2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-ethylsulfonylbutanoic acid

C17H20N2O7S — CID 108755168

IUPAC2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-ethylsulfonylbutanoic acid
SMILESCCS(=O)(=O)CCC(NC(=O)CCN1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C17H20N2O7S/c1-2-27(25,26)10-8-13(17(23)24)18-14(20)7-9-19-15(21)11-5-3-4-6-12(11)16(19)22/h3-6,13H,2,7-10H2,1H3,(H,18,20)(H,23,24)
InChIKeyZSODNQAKIPGWFK-UHFFFAOYSA-N
MW396.42 g/mol
LogP0.07
Rot. Bonds9

About 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-ethylsulfonylbutanoic acid

2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-ethylsulfonylbutanoic acid (PubChem CID 108755168) has the molecular formula C17H20N2O7S and a molecular weight of 396.42 g/mol. Its IUPAC name is 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-ethylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-ethylsulfonylbutanoic acid
PubChem CID108755168
Molecular FormulaC17H20N2O7S
Molecular Weight396.42 g/mol
Exact Mass396.10
IUPAC Name2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-ethylsulfonylbutanoic acid
SMILESCCS(=O)(=O)CCC(NC(=O)CCN1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C17H20N2O7S/c1-2-27(25,26)10-8-13(17(23)24)18-14(20)7-9-19-15(21)11-5-3-4-6-12(11)16(19)22/h3-6,13H,2,7-10H2,1H3,(H,18,20)(H,23,24)
InChIKeyZSODNQAKIPGWFK-UHFFFAOYSA-N
XLogP0.07
TPSA137.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-ethylsulfonyl-2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]butanoic acid
CID 108731640
3-(1,3-dioxoisoindol-2-yl)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 51571611
3-(1,3-dioxoisoindol-2-yl)-N-[1-(4-phenylphenyl)ethyl]propanamide
CID 42896543
3-(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(4-phenylphenyl)ethyl]propanamide
CID 27782319
2-benzamido-4-ethylsulfonylbutanoic acid
CID 108731663
3-(1,3-dioxoisoindol-2-yl)-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide
CID 8797996
3-(1,3-dioxoisoindol-2-yl)-N-[(R)-(4-methylphenyl)-phenylmethyl]propanamide
CID 8797989
4-(1,3-dioxoisoindol-2-yl)-N-(1-phenylbutyl)butanamide
CID 17477366
3-(1,3-dioxoisoindol-2-yl)-N-[(2S)-2-ethylhexyl]propanamide
CID 8712890
2-(6-benzamidohexanoylamino)-4-ethylsulfonylbutanoic acid
CID 108731627
(2S)-N-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-2-methylbutanamide
CID 94189662
2-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]-4-methylpentanoic acid
CID 119252720

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-ethylsulfonylbutanoic acid?
The IUPAC name of 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-ethylsulfonylbutanoic acid (CID 108755168) is 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-ethylsulfonylbutanoic acid.
What is the SMILES notation for 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-ethylsulfonylbutanoic acid?
The canonical SMILES for 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-ethylsulfonylbutanoic acid is CCS(=O)(=O)CCC(NC(=O)CCN1C(=O)c2ccccc2C1=O)C(=O)O.
What is the InChIKey of 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-ethylsulfonylbutanoic acid?
The InChIKey is ZSODNQAKIPGWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O7S/c1-2-27(25,26)10-8-13(17(23)24)18-14(20)7-9-19-15(21)11-5-3-4-6-12(11)16(19)22/h3-6,13H,2,7-10H2,1H3,(H,18,20)(H,23,24).
What are the key properties of 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-ethylsulfonylbutanoic acid?
2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-ethylsulfonylbutanoic acid has a molecular weight of 396.42 g/mol, XLogP of 0.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-ethylsulfonylbutanoic acid is sourced from PubChem (CID 108755168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).