2-[2,3-dihydro-1H-isoindole-5-carbonyl(ethyl)amino]acetic acid

C13H16N2O3 — CID 112547700

IUPAC2-[2,3-dihydro-1H-isoindole-5-carbonyl(ethyl)amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)c1ccc2c(c1)CNC2
InChIInChI=1S/C13H16N2O3/c1-2-15(8-12(16)17)13(18)9-3-4-10-6-14-7-11(10)5-9/h3-5,14H,2,6-8H2,1H3,(H,16,17)
InChIKeyVGZHNSXWWZONOS-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.84
Rot. Bonds4

About 2-[2,3-dihydro-1H-isoindole-5-carbonyl(ethyl)amino]acetic acid

2-[2,3-dihydro-1H-isoindole-5-carbonyl(ethyl)amino]acetic acid (PubChem CID 112547700) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-[2,3-dihydro-1H-isoindole-5-carbonyl(ethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2,3-dihydro-1H-isoindole-5-carbonyl(ethyl)amino]acetic acid
PubChem CID112547700
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-[2,3-dihydro-1H-isoindole-5-carbonyl(ethyl)amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)c1ccc2c(c1)CNC2
InChIInChI=1S/C13H16N2O3/c1-2-15(8-12(16)17)13(18)9-3-4-10-6-14-7-11(10)5-9/h3-5,14H,2,6-8H2,1H3,(H,16,17)
InChIKeyVGZHNSXWWZONOS-UHFFFAOYSA-N
XLogP0.84
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2,3-dihydro-1H-isoindole-5-carbonyl(methyl)amino]acetic acid
CID 112547658
N-ethyl-N-(2-hydroxy-2-methylpropyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103999143
N-ethyl-N-(2-methylpropyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 113363545
N-ethyl-N-prop-2-enyl-2,3-dihydro-1H-isoindole-5-carboxamide
CID 113363668
N,N-bis(cyanomethyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103997742
N-cyclopentyl-N-ethyl-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103997969
N-(2-amino-2-oxoethyl)-N-(2-methylpropyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998556
1-(2,3-dihydro-1H-isoindol-5-yl)propan-1-one
CID 116612892
2-[ethyl(1,2,3,4-tetrahydroisoquinoline-5-carbonyl)amino]acetic acid
CID 104558460
2-[(3,4-dichlorobenzoyl)-ethylamino]acetic acid
CID 54901166
N-(2-methoxyethyl)-N-(3-methoxypropyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998591
N-ethyl-N-(3-hydroxyphenyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 107735028

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1H-isoindole-5-carbonyl(ethyl)amino]acetic acid?
The IUPAC name of 2-[2,3-dihydro-1H-isoindole-5-carbonyl(ethyl)amino]acetic acid (CID 112547700) is 2-[2,3-dihydro-1H-isoindole-5-carbonyl(ethyl)amino]acetic acid.
What is the SMILES notation for 2-[2,3-dihydro-1H-isoindole-5-carbonyl(ethyl)amino]acetic acid?
The canonical SMILES for 2-[2,3-dihydro-1H-isoindole-5-carbonyl(ethyl)amino]acetic acid is CCN(CC(=O)O)C(=O)c1ccc2c(c1)CNC2.
What is the InChIKey of 2-[2,3-dihydro-1H-isoindole-5-carbonyl(ethyl)amino]acetic acid?
The InChIKey is VGZHNSXWWZONOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-2-15(8-12(16)17)13(18)9-3-4-10-6-14-7-11(10)5-9/h3-5,14H,2,6-8H2,1H3,(H,16,17).
What are the key properties of 2-[2,3-dihydro-1H-isoindole-5-carbonyl(ethyl)amino]acetic acid?
2-[2,3-dihydro-1H-isoindole-5-carbonyl(ethyl)amino]acetic acid has a molecular weight of 248.28 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1H-isoindole-5-carbonyl(ethyl)amino]acetic acid is sourced from PubChem (CID 112547700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).