2-[(4-amino-4-oxobutyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid

C14H17N3O4 — CID 103999743

IUPAC2-[(4-amino-4-oxobutyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
SMILESNC(=O)CCCNC(=O)N1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C14H17N3O4/c15-12(18)2-1-5-16-14(21)17-7-10-4-3-9(13(19)20)6-11(10)8-17/h3-4,6H,1-2,5,7-8H2,(H2,15,18)(H,16,21)(H,19,20)
InChIKeySBIQXUWUMZSFDK-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.68
Rot. Bonds5

About 2-[(4-amino-4-oxobutyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid

2-[(4-amino-4-oxobutyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 103999743) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-[(4-amino-4-oxobutyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-amino-4-oxobutyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID103999743
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name2-[(4-amino-4-oxobutyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
SMILESNC(=O)CCCNC(=O)N1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C14H17N3O4/c15-12(18)2-1-5-16-14(21)17-7-10-4-3-9(13(19)20)6-11(10)8-17/h3-4,6H,1-2,5,7-8H2,(H2,15,18)(H,16,21)(H,19,20)
InChIKeySBIQXUWUMZSFDK-UHFFFAOYSA-N
XLogP0.68
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(2-amino-2-oxoethyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103999653
2-(2-prop-2-ynylsulfanylethylcarbamoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 106431270
2-[(2-amino-2-oxoethyl)-methylcarbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103999723
2-(5-aminohexanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103999365
4-[(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122022954
4-[(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122022690
7-(1,3-dihydroisoindole-2-carbonylamino)heptanoic acid
CID 62230506
2-[(2-methylcyclopropyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103999798
2-[(2-amino-2-oxoethyl)-ethylcarbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103103434
3-amino-4-[(4-amino-4-oxobutyl)amino]benzoic acid
CID 54888280
2-(3-methylsulfanylpropanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 113363484
2-(piperidin-4-ylcarbamoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103999757

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-4-oxobutyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 2-[(4-amino-4-oxobutyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid (CID 103999743) is 2-[(4-amino-4-oxobutyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[(4-amino-4-oxobutyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-[(4-amino-4-oxobutyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid is NC(=O)CCCNC(=O)N1Cc2ccc(C(=O)O)cc2C1.
What is the InChIKey of 2-[(4-amino-4-oxobutyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is SBIQXUWUMZSFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c15-12(18)2-1-5-16-14(21)17-7-10-4-3-9(13(19)20)6-11(10)8-17/h3-4,6H,1-2,5,7-8H2,(H2,15,18)(H,16,21)(H,19,20).
What are the key properties of 2-[(4-amino-4-oxobutyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid?
2-[(4-amino-4-oxobutyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 291.31 g/mol, XLogP of 0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-4-oxobutyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 103999743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).