(3R)-2-[(2R)-2-(4-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C20H21NO4 — CID 124691341

IUPAC(3R)-2-[(2R)-2-(4-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1ccc([C@@H](C)C(=O)N2Cc3ccccc3C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C20H21NO4/c1-13(14-7-9-17(25-2)10-8-14)19(22)21-12-16-6-4-3-5-15(16)11-18(21)20(23)24/h3-10,13,18H,11-12H2,1-2H3,(H,23,24)/t13-,18-/m1/s1
InChIKeyIHVXUWBVPLDZBE-FZKQIMNGSA-N
MW339.39 g/mol
LogP2.84
Rot. Bonds4

About (3R)-2-[(2R)-2-(4-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3R)-2-[(2R)-2-(4-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 124691341) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is (3R)-2-[(2R)-2-(4-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-[(2R)-2-(4-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID124691341
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name(3R)-2-[(2R)-2-(4-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1ccc([C@@H](C)C(=O)N2Cc3ccccc3C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C20H21NO4/c1-13(14-7-9-17(25-2)10-8-14)19(22)21-12-16-6-4-3-5-15(16)11-18(21)20(23)24/h3-10,13,18H,11-12H2,1-2H3,(H,23,24)/t13-,18-/m1/s1
InChIKeyIHVXUWBVPLDZBE-FZKQIMNGSA-N
XLogP2.84
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R)-2-[(2R)-2-(4-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Related Compounds

2-(3-methoxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195812
2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 54996246
(3R)-2-(2-aminopropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61159132
(3S)-2-[(2R)-2-methylsulfanylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124690066
2-[(2S)-2-amino-4-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61159605
(3R)-2-(2-amino-4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 62473947
(3R)-2-[(2R)-2-methylsulfonylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124576096
2-(4-methoxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195598
(3S)-4-[(2R)-2-(4-methoxyphenyl)propanoyl]morpholine-3-carboxylic acid
CID 125119447
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
(3S)-2-[2-(azetidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895614
2-(propan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43208679

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(2R)-2-(4-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-[(2R)-2-(4-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 124691341) is (3R)-2-[(2R)-2-(4-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-[(2R)-2-(4-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-[(2R)-2-(4-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is COc1ccc([C@@H](C)C(=O)N2Cc3ccccc3C[C@@H]2C(=O)O)cc1.
What is the InChIKey of (3R)-2-[(2R)-2-(4-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is IHVXUWBVPLDZBE-FZKQIMNGSA-N. The full InChI is InChI=1S/C20H21NO4/c1-13(14-7-9-17(25-2)10-8-14)19(22)21-12-16-6-4-3-5-15(16)11-18(21)20(23)24/h3-10,13,18H,11-12H2,1-2H3,(H,23,24)/t13-,18-/m1/s1.
What are the key properties of (3R)-2-[(2R)-2-(4-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-[(2R)-2-(4-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 339.39 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(2R)-2-(4-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 124691341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).