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

C15H20N2O4 — CID 62473947

IUPAC(3R)-2-(2-amino-4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOCCC(N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O
InChIInChI=1S/C15H20N2O4/c1-21-7-6-12(16)14(18)17-9-11-5-3-2-4-10(11)8-13(17)15(19)20/h2-5,12-13H,6-9,16H2,1H3,(H,19,20)/t12?,13-/m1/s1
InChIKeyBHJDERPNJSYRSY-ZGTCLIOFSA-N
MW292.34 g/mol
LogP0.39
Rot. Bonds5

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

(3R)-2-(2-amino-4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 62473947) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is (3R)-2-(2-amino-4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-(2-amino-4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID62473947
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name(3R)-2-(2-amino-4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOCCC(N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O
InChIInChI=1S/C15H20N2O4/c1-21-7-6-12(16)14(18)17-9-11-5-3-2-4-10(11)8-13(17)15(19)20/h2-5,12-13H,6-9,16H2,1H3,(H,19,20)/t12?,13-/m1/s1
InChIKeyBHJDERPNJSYRSY-ZGTCLIOFSA-N
XLogP0.39
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3S)-2-[(2S)-2-aminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 107146674
2-[(2S)-2-amino-4-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61159605
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
2-amino-1-(1,3-dihydroisoindol-2-yl)-4-methoxybutan-1-one
CID 62476291
(3S)-2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895466
2-(4-methoxybutan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65061393
(3R)-2-[(2R)-2-(4-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124691341
2-(2-methylhexanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120705864
(2S,4R)-1-(2-amino-4-methoxybutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 55259781
(3S)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895842

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(2-amino-4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-(2-amino-4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 62473947) is (3R)-2-(2-amino-4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-(2-amino-4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-(2-amino-4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is COCCC(N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O.
What is the InChIKey of (3R)-2-(2-amino-4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is BHJDERPNJSYRSY-ZGTCLIOFSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-21-7-6-12(16)14(18)17-9-11-5-3-2-4-10(11)8-13(17)15(19)20/h2-5,12-13H,6-9,16H2,1H3,(H,19,20)/t12?,13-/m1/s1.
What are the key properties of (3R)-2-(2-amino-4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-(2-amino-4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 292.34 g/mol, XLogP of 0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(2-amino-4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 62473947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).