4-[[2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]butanoic acid

C15H21N3O3 — CID 114523943

IUPAC4-[[2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]butanoic acid
SMILESNc1cccc2c1CN(CC(=O)NCCCC(=O)O)CC2
InChIInChI=1S/C15H21N3O3/c16-13-4-1-3-11-6-8-18(9-12(11)13)10-14(19)17-7-2-5-15(20)21/h1,3-4H,2,5-10,16H2,(H,17,19)(H,20,21)
InChIKeyXLWMJLMJBBVGCF-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.61
Rot. Bonds6

About 4-[[2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]butanoic acid

4-[[2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]butanoic acid (PubChem CID 114523943) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[[2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]butanoic acid
PubChem CID114523943
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name4-[[2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]butanoic acid
SMILESNc1cccc2c1CN(CC(=O)NCCCC(=O)O)CC2
InChIInChI=1S/C15H21N3O3/c16-13-4-1-3-11-6-8-18(9-12(11)13)10-14(19)17-7-2-5-15(20)21/h1,3-4H,2,5-10,16H2,(H,17,19)(H,20,21)
InChIKeyXLWMJLMJBBVGCF-UHFFFAOYSA-N
XLogP0.61
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]butanoic acid (CID 114523943) is 4-[[2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]butanoic acid is Nc1cccc2c1CN(CC(=O)NCCCC(=O)O)CC2.
What is the InChIKey of 4-[[2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]butanoic acid?
The InChIKey is XLWMJLMJBBVGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c16-13-4-1-3-11-6-8-18(9-12(11)13)10-14(19)17-7-2-5-15(20)21/h1,3-4H,2,5-10,16H2,(H,17,19)(H,20,21).
What are the key properties of 4-[[2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]butanoic acid?
4-[[2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]butanoic acid has a molecular weight of 291.35 g/mol, XLogP of 0.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 114523943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).