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

C14H16N2O3 — CID 117404902

IUPAC3-amino-3-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)propanoic acid
SMILESNC(CC(=O)O)c1ccc2c(c1)C(=O)N(C1CC1)C2
InChIInChI=1S/C14H16N2O3/c15-12(6-13(17)18)8-1-2-9-7-16(10-3-4-10)14(19)11(9)5-8/h1-2,5,10,12H,3-4,6-7,15H2,(H,17,18)
InChIKeyYDTXRGIMCDNBJO-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.28
Rot. Bonds4

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

3-amino-3-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)propanoic acid (PubChem CID 117404902) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-amino-3-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)propanoic acid
PubChem CID117404902
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-amino-3-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)propanoic acid
SMILESNC(CC(=O)O)c1ccc2c(c1)C(=O)N(C1CC1)C2
InChIInChI=1S/C14H16N2O3/c15-12(6-13(17)18)8-1-2-9-7-16(10-3-4-10)14(19)11(9)5-8/h1-2,5,10,12H,3-4,6-7,15H2,(H,17,18)
InChIKeyYDTXRGIMCDNBJO-UHFFFAOYSA-N
XLogP1.28
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-4-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)butanoic acid
CID 117438435
4-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)butanoic acid
CID 117401771
6-hydroxy-2-piperidin-4-yl-3H-isoindol-1-one
CID 129014061
2-cyclopropyl-6-[2-(methylamino)ethyl]-3H-isoindol-1-one
CID 83840436
5-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)-1,2-oxazole-3-carboxylic acid
CID 117457565
3-amino-3-(3-chloro-4-cyclopropylsulfanylphenyl)propanoic acid
CID 117432355
6-amino-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-one
CID 170046281
2-cyclopropyl-6-(piperidin-4-ylmethyl)-3H-isoindol-1-one
CID 117429366
5-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)-1-methylpyrazole-3-carboxylic acid
CID 117478835
5-amino-5-(2-methyl-1,3-dioxo-4H-isoquinolin-7-yl)pentanoic acid
CID 63106874
6-(5-amino-1H-pyrazol-4-yl)-2-cyclopropyl-3H-isoindol-1-one
CID 117388985
3-amino-3-(3-fluoro-4-methylphenyl)propanoic acid
CID 18526009

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)propanoic acid?
The IUPAC name of 3-amino-3-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)propanoic acid (CID 117404902) is 3-amino-3-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)propanoic acid.
What is the SMILES notation for 3-amino-3-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)propanoic acid?
The canonical SMILES for 3-amino-3-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)propanoic acid is NC(CC(=O)O)c1ccc2c(c1)C(=O)N(C1CC1)C2.
What is the InChIKey of 3-amino-3-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)propanoic acid?
The InChIKey is YDTXRGIMCDNBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c15-12(6-13(17)18)8-1-2-9-7-16(10-3-4-10)14(19)11(9)5-8/h1-2,5,10,12H,3-4,6-7,15H2,(H,17,18).
What are the key properties of 3-amino-3-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)propanoic acid?
3-amino-3-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)propanoic acid has a molecular weight of 260.29 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)propanoic acid is sourced from PubChem (CID 117404902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).