4-[[4-(1,3-dioxoisoindol-2-yl)butan-2-ylamino]methyl]benzoic acid

C20H20N2O4 — CID 122036124

IUPAC4-[[4-(1,3-dioxoisoindol-2-yl)butan-2-ylamino]methyl]benzoic acid
SMILESCC(CCN1C(=O)c2ccccc2C1=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H20N2O4/c1-13(21-12-14-6-8-15(9-7-14)20(25)26)10-11-22-18(23)16-4-2-3-5-17(16)19(22)24/h2-9,13,21H,10-12H2,1H3,(H,25,26)
InChIKeyHSRGHUSBLQONPN-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.55
Rot. Bonds7

About 4-[[4-(1,3-dioxoisoindol-2-yl)butan-2-ylamino]methyl]benzoic acid

4-[[4-(1,3-dioxoisoindol-2-yl)butan-2-ylamino]methyl]benzoic acid (PubChem CID 122036124) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 4-[[4-(1,3-dioxoisoindol-2-yl)butan-2-ylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(1,3-dioxoisoindol-2-yl)butan-2-ylamino]methyl]benzoic acid
PubChem CID122036124
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name4-[[4-(1,3-dioxoisoindol-2-yl)butan-2-ylamino]methyl]benzoic acid
SMILESCC(CCN1C(=O)c2ccccc2C1=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H20N2O4/c1-13(21-12-14-6-8-15(9-7-14)20(25)26)10-11-22-18(23)16-4-2-3-5-17(16)19(22)24/h2-9,13,21H,10-12H2,1H3,(H,25,26)
InChIKeyHSRGHUSBLQONPN-UHFFFAOYSA-N
XLogP2.55
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[4-(1,3-dioxoisoindol-2-yl)butan-2-ylamino]methyl]benzoic acid with MolForge

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Related Compounds

4-[(4-methoxybutan-2-ylamino)methyl]benzoic acid
CID 64605268
4-[4-[4-(1,3-dioxoisoindol-2-yl)-2-methylbutyl]phenyl]-4-oxobutanoic acid
CID 18977141
2-[(3S)-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]butyl]isoindole-1,3-dione
CID 99855729
4-[[[(2S)-2-[[(1R)-1-carboxy-3-(1,3-dioxobenzo[f]isoindol-2-yl)propyl]amino]-4-methylpentanoyl]amino]methyl]benzoic acid
CID 10370197
2-[(3R)-3-methyl-4-oxopentyl]isoindole-1,3-dione
CID 821234
4-[(4-cyclohexylbutan-2-ylamino)methyl]benzoic acid
CID 122031433
4-[[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]methyl]benzoic acid
CID 122036120
4-[[(4-methoxy-4-oxobutan-2-yl)amino]methyl]benzoic acid
CID 114283698
3-(1,3-dioxoisoindol-2-yl)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 51571611
4-[[[(2S)-2-[[(3R)-1-(1,3-dioxobenzo[f]isoindol-2-yl)-5,5-dimethyl-4-oxohexan-3-yl]amino]-4-methylpentanoyl]amino]methyl]benzoic acid
CID 70091673
4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzoic acid
CID 124594633
4-[[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]methyl]benzoic acid
CID 122030648

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,3-dioxoisoindol-2-yl)butan-2-ylamino]methyl]benzoic acid?
The IUPAC name of 4-[[4-(1,3-dioxoisoindol-2-yl)butan-2-ylamino]methyl]benzoic acid (CID 122036124) is 4-[[4-(1,3-dioxoisoindol-2-yl)butan-2-ylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(1,3-dioxoisoindol-2-yl)butan-2-ylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(1,3-dioxoisoindol-2-yl)butan-2-ylamino]methyl]benzoic acid is CC(CCN1C(=O)c2ccccc2C1=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-(1,3-dioxoisoindol-2-yl)butan-2-ylamino]methyl]benzoic acid?
The InChIKey is HSRGHUSBLQONPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-13(21-12-14-6-8-15(9-7-14)20(25)26)10-11-22-18(23)16-4-2-3-5-17(16)19(22)24/h2-9,13,21H,10-12H2,1H3,(H,25,26).
What are the key properties of 4-[[4-(1,3-dioxoisoindol-2-yl)butan-2-ylamino]methyl]benzoic acid?
4-[[4-(1,3-dioxoisoindol-2-yl)butan-2-ylamino]methyl]benzoic acid has a molecular weight of 352.39 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,3-dioxoisoindol-2-yl)butan-2-ylamino]methyl]benzoic acid is sourced from PubChem (CID 122036124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).