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

C14H17N3O4 — CID 103103434

IUPAC2-[(2-amino-2-oxoethyl)-ethylcarbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
SMILESCCN(CC(N)=O)C(=O)N1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C14H17N3O4/c1-2-16(8-12(15)18)14(21)17-6-10-4-3-9(13(19)20)5-11(10)7-17/h3-5H,2,6-8H2,1H3,(H2,15,18)(H,19,20)
InChIKeyVSTHCZRLMXPTCP-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.63
Rot. Bonds4

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

2-[(2-amino-2-oxoethyl)-ethylcarbamoyl]-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 103103434) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-ethylcarbamoyl]-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-ethylcarbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID103103434
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name2-[(2-amino-2-oxoethyl)-ethylcarbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
SMILESCCN(CC(N)=O)C(=O)N1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C14H17N3O4/c1-2-16(8-12(15)18)14(21)17-6-10-4-3-9(13(19)20)5-11(10)7-17/h3-5H,2,6-8H2,1H3,(H2,15,18)(H,19,20)
InChIKeyVSTHCZRLMXPTCP-UHFFFAOYSA-N
XLogP0.63
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-amino-2-oxoethyl)-methylcarbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103999723
2-[methyl(propyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103999710
2-[propyl(prop-2-ynyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103999848
2-[(2-amino-2-oxoethyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103999653
2-[methyl(2-methylsulfanylethyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103999862
N-(2-amino-2-oxoethyl)-N-ethylazepane-1-carboxamide
CID 103101659
2-(2-propan-2-ylsulfanylacetyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 113363473
2-(2-ethoxyacetyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997130
2-(5-aminohexanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103999365
2-[(4-amino-4-oxobutyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103999743
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-oxoethyl)-ethylcarbamoyl]-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-ethylcarbamoyl]-1,3-dihydroisoindole-5-carboxylic acid (CID 103103434) is 2-[(2-amino-2-oxoethyl)-ethylcarbamoyl]-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-ethylcarbamoyl]-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-ethylcarbamoyl]-1,3-dihydroisoindole-5-carboxylic acid is CCN(CC(N)=O)C(=O)N1Cc2ccc(C(=O)O)cc2C1.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-ethylcarbamoyl]-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is VSTHCZRLMXPTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-2-16(8-12(15)18)14(21)17-6-10-4-3-9(13(19)20)5-11(10)7-17/h3-5H,2,6-8H2,1H3,(H2,15,18)(H,19,20).
What are the key properties of 2-[(2-amino-2-oxoethyl)-ethylcarbamoyl]-1,3-dihydroisoindole-5-carboxylic acid?
2-[(2-amino-2-oxoethyl)-ethylcarbamoyl]-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 291.31 g/mol, XLogP of 0.63, 4 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)-ethylcarbamoyl]-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 103103434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).