2-(2-acetamidopropanoyl)-1,3-dihydroisoindole-5-carboxylic acid

C14H16N2O4 — CID 103997282

IUPAC2-(2-acetamidopropanoyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESCC(=O)NC(C)C(=O)N1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C14H16N2O4/c1-8(15-9(2)17)13(18)16-6-11-4-3-10(14(19)20)5-12(11)7-16/h3-5,8H,6-7H2,1-2H3,(H,15,17)(H,19,20)
InChIKeyDPNODTVHELEIRO-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.75
Rot. Bonds3

About 2-(2-acetamidopropanoyl)-1,3-dihydroisoindole-5-carboxylic acid

2-(2-acetamidopropanoyl)-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 103997282) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 2-(2-acetamidopropanoyl)-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-acetamidopropanoyl)-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID103997282
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name2-(2-acetamidopropanoyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESCC(=O)NC(C)C(=O)N1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C14H16N2O4/c1-8(15-9(2)17)13(18)16-6-11-4-3-10(14(19)20)5-12(11)7-16/h3-5,8H,6-7H2,1-2H3,(H,15,17)(H,19,20)
InChIKeyDPNODTVHELEIRO-UHFFFAOYSA-N
XLogP0.75
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(2-acetamidopropanoyl)-1,3-dihydroisoindole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-amino-2-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 106113610
2-(2-propan-2-ylsulfanylacetyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 113363473
2-(2-amino-3-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103999397
2-[methyl(propyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103999710
2-(5-aminohexanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103999365
2-(2-aminopent-4-enoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103999381
2-[(2-methylcyclopropyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103999798
2-(6-amino-4-methylhexanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103999431
2-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103997266
2-[(2R)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 103930410
2-[(2-amino-2-oxoethyl)-methylcarbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103999723
2-[(2R)-2-phenylmethoxypropanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 138054817

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetamidopropanoyl)-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 2-(2-acetamidopropanoyl)-1,3-dihydroisoindole-5-carboxylic acid (CID 103997282) is 2-(2-acetamidopropanoyl)-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(2-acetamidopropanoyl)-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-(2-acetamidopropanoyl)-1,3-dihydroisoindole-5-carboxylic acid is CC(=O)NC(C)C(=O)N1Cc2ccc(C(=O)O)cc2C1.
What is the InChIKey of 2-(2-acetamidopropanoyl)-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is DPNODTVHELEIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-8(15-9(2)17)13(18)16-6-11-4-3-10(14(19)20)5-12(11)7-16/h3-5,8H,6-7H2,1-2H3,(H,15,17)(H,19,20).
What are the key properties of 2-(2-acetamidopropanoyl)-1,3-dihydroisoindole-5-carboxylic acid?
2-(2-acetamidopropanoyl)-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 276.29 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetamidopropanoyl)-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 103997282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).