2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]butanoic acid

C14H16N2O4 — CID 119224085

IUPAC2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]butanoic acid
SMILESCCC(NC(=O)CN1Cc2ccccc2C1=O)C(=O)O
InChIInChI=1S/C14H16N2O4/c1-2-11(14(19)20)15-12(17)8-16-7-9-5-3-4-6-10(9)13(16)18/h3-6,11H,2,7-8H2,1H3,(H,15,17)(H,19,20)
InChIKeyRVTYLXZEDQJQNF-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.62
Rot. Bonds5

About 2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]butanoic acid

2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]butanoic acid (PubChem CID 119224085) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]butanoic acid
PubChem CID119224085
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]butanoic acid
SMILESCCC(NC(=O)CN1Cc2ccccc2C1=O)C(=O)O
InChIInChI=1S/C14H16N2O4/c1-2-11(14(19)20)15-12(17)8-16-7-9-5-3-4-6-10(9)13(16)18/h3-6,11H,2,7-8H2,1H3,(H,15,17)(H,19,20)
InChIKeyRVTYLXZEDQJQNF-UHFFFAOYSA-N
XLogP0.62
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]butanoic acid with MolForge

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Related Compounds

(2S)-4-methyl-2-[[2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]acetyl]amino]pentanoic acid
CID 120694664
2-methyl-2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]propanoic acid
CID 119187853
N-(3-methoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetamide
CID 20905905
N-(2-fluorophenyl)-2-(3-oxo-1H-isoindol-2-yl)acetamide
CID 20905924
(2S)-4-methyl-2-[[(2S)-2-[4-(3-oxo-1H-isoindol-2-yl)butanoylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 70090921
(2S)-2-hydroxy-4-(3-oxo-1H-isoindol-2-yl)butanoic acid
CID 57072169
2-[(E)-2-ethenylbut-2-enyl]-3H-isoindol-1-one
CID 142925288
N-[(4-fluorophenyl)methyl]-2-(3-oxo-1H-isoindol-2-yl)acetamide
CID 20905972
(2R)-2-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-3-phenylpropanoic acid
CID 119367288
(2S)-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 54278547
2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]butanoic acid
CID 43469224
2-[2-(3,4-dimethylphenyl)-2-oxoethyl]-3H-isoindol-1-one
CID 62022879

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]butanoic acid?
The IUPAC name of 2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]butanoic acid (CID 119224085) is 2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]butanoic acid is CCC(NC(=O)CN1Cc2ccccc2C1=O)C(=O)O.
What is the InChIKey of 2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]butanoic acid?
The InChIKey is RVTYLXZEDQJQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-2-11(14(19)20)15-12(17)8-16-7-9-5-3-4-6-10(9)13(16)18/h3-6,11H,2,7-8H2,1H3,(H,15,17)(H,19,20).
What are the key properties of 2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]butanoic acid?
2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]butanoic acid has a molecular weight of 276.29 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 119224085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).