2-[(2-amino-2-oxoethyl)-methylcarbamoyl]-1,3-dihydroisoindole-5-carboxylic acid

C13H15N3O4 — CID 103999723

IUPAC2-[(2-amino-2-oxoethyl)-methylcarbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
SMILESCN(CC(N)=O)C(=O)N1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C13H15N3O4/c1-15(7-11(14)17)13(20)16-5-9-3-2-8(12(18)19)4-10(9)6-16/h2-4H,5-7H2,1H3,(H2,14,17)(H,18,19)
InChIKeyAFYDUIMWWDXQTR-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.24
Rot. Bonds3

About 2-[(2-amino-2-oxoethyl)-methylcarbamoyl]-1,3-dihydroisoindole-5-carboxylic acid

2-[(2-amino-2-oxoethyl)-methylcarbamoyl]-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 103999723) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-methylcarbamoyl]-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-methylcarbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID103999723
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name2-[(2-amino-2-oxoethyl)-methylcarbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
SMILESCN(CC(N)=O)C(=O)N1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C13H15N3O4/c1-15(7-11(14)17)13(20)16-5-9-3-2-8(12(18)19)4-10(9)6-16/h2-4H,5-7H2,1H3,(H2,14,17)(H,18,19)
InChIKeyAFYDUIMWWDXQTR-UHFFFAOYSA-N
XLogP0.24
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-amino-2-oxoethyl)-ethylcarbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103103434
2-[methyl(propyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103999710
2-[methyl(2-methylsulfanylethyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103999862
2-[(2-amino-2-oxoethyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103999653
2-(2-propan-2-ylsulfanylacetyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 113363473
2-[(4-amino-4-oxobutyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103999743
2-(5-aminohexanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103999365
2-[propyl(prop-2-ynyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103999848
4-[(2-amino-2-oxoethyl)-methylcarbamoyl]benzoic acid
CID 43452627
2-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103997266
2-(6-amino-4-methylhexanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103999431
2-(3-methylsulfanylpropanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 113363484

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-oxoethyl)-methylcarbamoyl]-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-methylcarbamoyl]-1,3-dihydroisoindole-5-carboxylic acid (CID 103999723) is 2-[(2-amino-2-oxoethyl)-methylcarbamoyl]-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-methylcarbamoyl]-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-methylcarbamoyl]-1,3-dihydroisoindole-5-carboxylic acid is CN(CC(N)=O)C(=O)N1Cc2ccc(C(=O)O)cc2C1.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-methylcarbamoyl]-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is AFYDUIMWWDXQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-15(7-11(14)17)13(20)16-5-9-3-2-8(12(18)19)4-10(9)6-16/h2-4H,5-7H2,1H3,(H2,14,17)(H,18,19).
What are the key properties of 2-[(2-amino-2-oxoethyl)-methylcarbamoyl]-1,3-dihydroisoindole-5-carboxylic acid?
2-[(2-amino-2-oxoethyl)-methylcarbamoyl]-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-oxoethyl)-methylcarbamoyl]-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 103999723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).