(3S)-2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C15H19NO4 — CID 104895466

IUPAC(3S)-2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOCCCC(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C15H19NO4/c1-20-8-4-7-14(17)16-10-12-6-3-2-5-11(12)9-13(16)15(18)19/h2-3,5-6,13H,4,7-10H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeyMITFSWPYRLVBRM-ZDUSSCGKSA-N
MW277.32 g/mol
LogP1.45
Rot. Bonds5

About (3S)-2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 104895466) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (3S)-2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID104895466
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(3S)-2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOCCCC(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C15H19NO4/c1-20-8-4-7-14(17)16-10-12-6-3-2-5-11(12)9-13(16)15(18)19/h2-3,5-6,13H,4,7-10H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeyMITFSWPYRLVBRM-ZDUSSCGKSA-N
XLogP1.45
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S)-2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-2-[4-(methylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61156739
(3S)-2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 103870835
2-(3-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 60759835
2-(4-benzamidobutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196199
(3S)-2-[3-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895482
2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196010
2-[5-(3-methylphenoxy)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195707
2-(3-methoxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195812
(3R)-2-(2-amino-4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 62473947
(3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158770
2-[3-(3-methoxypropoxy)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195898
(3S)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895842

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 104895466) is (3S)-2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is COCCCC(=O)N1Cc2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is MITFSWPYRLVBRM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19NO4/c1-20-8-4-7-14(17)16-10-12-6-3-2-5-11(12)9-13(16)15(18)19/h2-3,5-6,13H,4,7-10H2,1H3,(H,18,19)/t13-/m0/s1.
What are the key properties of (3S)-2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 104895466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).