4-(1,3-dioxoisoindol-2-yl)-2-(4-methoxy-N-methylsulfonylanilino)butanoic acid

C20H20N2O7S — CID 56948937

IUPAC4-(1,3-dioxoisoindol-2-yl)-2-(4-methoxy-N-methylsulfonylanilino)butanoic acid
SMILESCOc1ccc(N(C(CCN2C(=O)c3ccccc3C2=O)C(=O)O)S(C)(=O)=O)cc1
InChIInChI=1S/C20H20N2O7S/c1-29-14-9-7-13(8-10-14)22(30(2,27)28)17(20(25)26)11-12-21-18(23)15-5-3-4-6-16(15)19(21)24/h3-10,17H,11-12H2,1-2H3,(H,25,26)
InChIKeyRQVXPUYLDCUCOP-UHFFFAOYSA-N
MW432.45 g/mol
LogP1.60
Rot. Bonds8

About 4-(1,3-dioxoisoindol-2-yl)-2-(4-methoxy-N-methylsulfonylanilino)butanoic acid

4-(1,3-dioxoisoindol-2-yl)-2-(4-methoxy-N-methylsulfonylanilino)butanoic acid (PubChem CID 56948937) has the molecular formula C20H20N2O7S and a molecular weight of 432.45 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)-2-(4-methoxy-N-methylsulfonylanilino)butanoic acid.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)-2-(4-methoxy-N-methylsulfonylanilino)butanoic acid
PubChem CID56948937
Molecular FormulaC20H20N2O7S
Molecular Weight432.45 g/mol
Exact Mass432.10
IUPAC Name4-(1,3-dioxoisoindol-2-yl)-2-(4-methoxy-N-methylsulfonylanilino)butanoic acid
SMILESCOc1ccc(N(C(CCN2C(=O)c3ccccc3C2=O)C(=O)O)S(C)(=O)=O)cc1
InChIInChI=1S/C20H20N2O7S/c1-29-14-9-7-13(8-10-14)22(30(2,27)28)17(20(25)26)11-12-21-18(23)15-5-3-4-6-16(15)19(21)24/h3-10,17H,11-12H2,1-2H3,(H,25,26)
InChIKeyRQVXPUYLDCUCOP-UHFFFAOYSA-N
XLogP1.60
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxy-N-methylsulfonylanilino)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoic acid
CID 66826565
(2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]pentanoic acid
CID 68954998
(2R)-2-[4-(3-methoxyphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56947575
(2R)-2-(N-methylsulfonylanilino)-4-phenylbutanoic acid
CID 67452560
6-(1,3-dioxoisoindol-2-yl)-2-[methoxycarbonyl(methyl)amino]hexanoic acid
CID 175528679
(2S)-6-(1,3-dioxoisoindol-2-yl)-2-[methoxycarbonyl(methyl)amino]hexanoic acid
CID 175528677
N-benzyl-3-(1,3-dioxoisoindol-2-yl)-N-(4-methoxyphenyl)propanamide
CID 55385096
(2R)-2-[4-(3,4-dimethoxyphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56947721
10-(1,3-dioxoisoindol-2-yl)decyl-tris(4-methoxyphenyl)phosphanium
CID 70693782
(2S)-3-(1,3-dioxoisoindol-2-yl)-2-(4-methoxyphenyl)propanoic acid
CID 102005725
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-methylbutanamide
CID 95118747
(2S)-N,N-dibenzyl-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 1004340

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-2-(4-methoxy-N-methylsulfonylanilino)butanoic acid?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-2-(4-methoxy-N-methylsulfonylanilino)butanoic acid (CID 56948937) is 4-(1,3-dioxoisoindol-2-yl)-2-(4-methoxy-N-methylsulfonylanilino)butanoic acid.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)-2-(4-methoxy-N-methylsulfonylanilino)butanoic acid?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)-2-(4-methoxy-N-methylsulfonylanilino)butanoic acid is COc1ccc(N(C(CCN2C(=O)c3ccccc3C2=O)C(=O)O)S(C)(=O)=O)cc1.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)-2-(4-methoxy-N-methylsulfonylanilino)butanoic acid?
The InChIKey is RQVXPUYLDCUCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O7S/c1-29-14-9-7-13(8-10-14)22(30(2,27)28)17(20(25)26)11-12-21-18(23)15-5-3-4-6-16(15)19(21)24/h3-10,17H,11-12H2,1-2H3,(H,25,26).
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)-2-(4-methoxy-N-methylsulfonylanilino)butanoic acid?
4-(1,3-dioxoisoindol-2-yl)-2-(4-methoxy-N-methylsulfonylanilino)butanoic acid has a molecular weight of 432.45 g/mol, XLogP of 1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)-2-(4-methoxy-N-methylsulfonylanilino)butanoic acid is sourced from PubChem (CID 56948937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).