3-(5-benzamido-3-oxo-1H-isoindol-2-yl)propanoic acid

C18H16N2O4 — CID 131866548

IUPAC3-(5-benzamido-3-oxo-1H-isoindol-2-yl)propanoic acid
SMILESO=C(O)CCN1Cc2ccc(NC(=O)c3ccccc3)cc2C1=O
InChIInChI=1S/C18H16N2O4/c21-16(22)8-9-20-11-13-6-7-14(10-15(13)18(20)24)19-17(23)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,19,23)(H,21,22)
InChIKeyDBQJJUIUZIUDHE-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.37
Rot. Bonds5

About 3-(5-benzamido-3-oxo-1H-isoindol-2-yl)propanoic acid

3-(5-benzamido-3-oxo-1H-isoindol-2-yl)propanoic acid (PubChem CID 131866548) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 3-(5-benzamido-3-oxo-1H-isoindol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-benzamido-3-oxo-1H-isoindol-2-yl)propanoic acid
PubChem CID131866548
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name3-(5-benzamido-3-oxo-1H-isoindol-2-yl)propanoic acid
SMILESO=C(O)CCN1Cc2ccc(NC(=O)c3ccccc3)cc2C1=O
InChIInChI=1S/C18H16N2O4/c21-16(22)8-9-20-11-13-6-7-14(10-15(13)18(20)24)19-17(23)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,19,23)(H,21,22)
InChIKeyDBQJJUIUZIUDHE-UHFFFAOYSA-N
XLogP2.37
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(1-methylindol-6-yl)-3-oxo-1H-isoindol-5-yl]benzamide
CID 59543297
5-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 18870951
N-(2-benzyl-1-oxo-3H-isoindol-5-yl)-4-(trifluoromethyl)benzamide
CID 58708248
3-[7-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
CID 20616349
2-[3-[3-(2-methyltetrazol-5-yl)anilino]-3-oxopropyl]-3-oxo-1H-isoindole-5-carboxylic acid
CID 176902231
N-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)benzamide
CID 110461592
2-benzyl-3-oxo-1H-isoindole-5-carboxylic acid
CID 67265769
methyl (2S)-2-[5-(4-benzamidophenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 123625862
3-[[2-[3-oxo-2-(2-piperidin-1-ylethyl)-1H-isoindol-5-yl]acetyl]amino]propanoic acid
CID 139824301
(4-benzamidophenyl) 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate
CID 41171491
N-[2-(4-bromophenyl)-1,3-dioxoisoindol-5-yl]benzamide
CID 15991864
2-[5-[2-fluoro-4-[(4-phenylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 70975248

Frequently Asked Questions

What is the IUPAC name of 3-(5-benzamido-3-oxo-1H-isoindol-2-yl)propanoic acid?
The IUPAC name of 3-(5-benzamido-3-oxo-1H-isoindol-2-yl)propanoic acid (CID 131866548) is 3-(5-benzamido-3-oxo-1H-isoindol-2-yl)propanoic acid.
What is the SMILES notation for 3-(5-benzamido-3-oxo-1H-isoindol-2-yl)propanoic acid?
The canonical SMILES for 3-(5-benzamido-3-oxo-1H-isoindol-2-yl)propanoic acid is O=C(O)CCN1Cc2ccc(NC(=O)c3ccccc3)cc2C1=O.
What is the InChIKey of 3-(5-benzamido-3-oxo-1H-isoindol-2-yl)propanoic acid?
The InChIKey is DBQJJUIUZIUDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c21-16(22)8-9-20-11-13-6-7-14(10-15(13)18(20)24)19-17(23)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,19,23)(H,21,22).
What are the key properties of 3-(5-benzamido-3-oxo-1H-isoindol-2-yl)propanoic acid?
3-(5-benzamido-3-oxo-1H-isoindol-2-yl)propanoic acid has a molecular weight of 324.34 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-benzamido-3-oxo-1H-isoindol-2-yl)propanoic acid is sourced from PubChem (CID 131866548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).