2-(2-acetamido-3-methylbutanoyl)-1,3-dihydroisoindole-4-carboxylic acid

C16H20N2O4 — CID 167782344

IUPAC2-(2-acetamido-3-methylbutanoyl)-1,3-dihydroisoindole-4-carboxylic acid
SMILESCC(=O)NC(C(=O)N1Cc2cccc(C(=O)O)c2C1)C(C)C
InChIInChI=1S/C16H20N2O4/c1-9(2)14(17-10(3)19)15(20)18-7-11-5-4-6-12(16(21)22)13(11)8-18/h4-6,9,14H,7-8H2,1-3H3,(H,17,19)(H,21,22)
InChIKeyBHACUMVRNXDWBN-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.39
Rot. Bonds4

About 2-(2-acetamido-3-methylbutanoyl)-1,3-dihydroisoindole-4-carboxylic acid

2-(2-acetamido-3-methylbutanoyl)-1,3-dihydroisoindole-4-carboxylic acid (PubChem CID 167782344) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 2-(2-acetamido-3-methylbutanoyl)-1,3-dihydroisoindole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-acetamido-3-methylbutanoyl)-1,3-dihydroisoindole-4-carboxylic acid
PubChem CID167782344
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name2-(2-acetamido-3-methylbutanoyl)-1,3-dihydroisoindole-4-carboxylic acid
SMILESCC(=O)NC(C(=O)N1Cc2cccc(C(=O)O)c2C1)C(C)C
InChIInChI=1S/C16H20N2O4/c1-9(2)14(17-10(3)19)15(20)18-7-11-5-4-6-12(16(21)22)13(11)8-18/h4-6,9,14H,7-8H2,1-3H3,(H,17,19)(H,21,22)
InChIKeyBHACUMVRNXDWBN-UHFFFAOYSA-N
XLogP1.39
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(2-acetamido-3-methylbutanoyl)-1,3-dihydroisoindole-4-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-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104558998
2-[(2R)-2-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 138036523
2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 113426560
2-(2-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 154746255
2-(but-3-yn-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 114418454
2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557225
N-[3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]acetamide
CID 43034873
2-(2-acetamidopropanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997282
N-[(2R)-3-methyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]acetamide
CID 8641727
3-chloro-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 110349024
2-(3-amino-2-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 106113689
phenyl N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 110349033

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetamido-3-methylbutanoyl)-1,3-dihydroisoindole-4-carboxylic acid?
The IUPAC name of 2-(2-acetamido-3-methylbutanoyl)-1,3-dihydroisoindole-4-carboxylic acid (CID 167782344) is 2-(2-acetamido-3-methylbutanoyl)-1,3-dihydroisoindole-4-carboxylic acid.
What is the SMILES notation for 2-(2-acetamido-3-methylbutanoyl)-1,3-dihydroisoindole-4-carboxylic acid?
The canonical SMILES for 2-(2-acetamido-3-methylbutanoyl)-1,3-dihydroisoindole-4-carboxylic acid is CC(=O)NC(C(=O)N1Cc2cccc(C(=O)O)c2C1)C(C)C.
What is the InChIKey of 2-(2-acetamido-3-methylbutanoyl)-1,3-dihydroisoindole-4-carboxylic acid?
The InChIKey is BHACUMVRNXDWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-9(2)14(17-10(3)19)15(20)18-7-11-5-4-6-12(16(21)22)13(11)8-18/h4-6,9,14H,7-8H2,1-3H3,(H,17,19)(H,21,22).
What are the key properties of 2-(2-acetamido-3-methylbutanoyl)-1,3-dihydroisoindole-4-carboxylic acid?
2-(2-acetamido-3-methylbutanoyl)-1,3-dihydroisoindole-4-carboxylic acid has a molecular weight of 304.35 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetamido-3-methylbutanoyl)-1,3-dihydroisoindole-4-carboxylic acid is sourced from PubChem (CID 167782344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).