2-(6-amino-4-methylhexanoyl)-1,3-dihydroisoindole-5-carboxylic acid

C16H22N2O3 — CID 103999431

IUPAC2-(6-amino-4-methylhexanoyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESCC(CCN)CCC(=O)N1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C16H22N2O3/c1-11(6-7-17)2-5-15(19)18-9-13-4-3-12(16(20)21)8-14(13)10-18/h3-4,8,11H,2,5-7,9-10,17H2,1H3,(H,20,21)
InChIKeyZZDVISYGAAACAD-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.99
Rot. Bonds6

About 2-(6-amino-4-methylhexanoyl)-1,3-dihydroisoindole-5-carboxylic acid

2-(6-amino-4-methylhexanoyl)-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 103999431) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-(6-amino-4-methylhexanoyl)-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(6-amino-4-methylhexanoyl)-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID103999431
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-(6-amino-4-methylhexanoyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESCC(CCN)CCC(=O)N1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C16H22N2O3/c1-11(6-7-17)2-5-15(19)18-9-13-4-3-12(16(20)21)8-14(13)10-18/h3-4,8,11H,2,5-7,9-10,17H2,1H3,(H,20,21)
InChIKeyZZDVISYGAAACAD-UHFFFAOYSA-N
XLogP1.99
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-aminohexanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103999365
2-(3-methylsulfanylpropanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 113363484
2-(2-propan-2-ylsulfanylacetyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 113363473
2-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103997266
2-(3-methoxy-3-methylbutanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103019250
2-(2-ethoxyacetyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997130
2-(3-amino-2-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 106113610
6-amino-1-(3,6-dihydro-2H-pyridin-1-yl)-4-methylhexan-1-one
CID 114408800
2-[(2-amino-2-oxoethyl)-methylcarbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103999723
2-(2-cyclopentylacetyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997300
2-[methyl(propyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103999710
2-(2-acetamidopropanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997282

Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-4-methylhexanoyl)-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 2-(6-amino-4-methylhexanoyl)-1,3-dihydroisoindole-5-carboxylic acid (CID 103999431) is 2-(6-amino-4-methylhexanoyl)-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(6-amino-4-methylhexanoyl)-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-(6-amino-4-methylhexanoyl)-1,3-dihydroisoindole-5-carboxylic acid is CC(CCN)CCC(=O)N1Cc2ccc(C(=O)O)cc2C1.
What is the InChIKey of 2-(6-amino-4-methylhexanoyl)-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is ZZDVISYGAAACAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11(6-7-17)2-5-15(19)18-9-13-4-3-12(16(20)21)8-14(13)10-18/h3-4,8,11H,2,5-7,9-10,17H2,1H3,(H,20,21).
What are the key properties of 2-(6-amino-4-methylhexanoyl)-1,3-dihydroisoindole-5-carboxylic acid?
2-(6-amino-4-methylhexanoyl)-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-4-methylhexanoyl)-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 103999431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).