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

C16H20N2O3 — CID 61160369

IUPAC2-(2-amino-2-cyclopropylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(N)(C(=O)N1Cc2ccccc2CC1C(=O)O)C1CC1
InChIInChI=1S/C16H20N2O3/c1-16(17,12-6-7-12)15(21)18-9-11-5-3-2-4-10(11)8-13(18)14(19)20/h2-5,12-13H,6-9,17H2,1H3,(H,19,20)
InChIKeyLKJPIJGOYAQIAF-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.15
Rot. Bonds3

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

2-(2-amino-2-cyclopropylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 61160369) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-(2-amino-2-cyclopropylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-amino-2-cyclopropylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID61160369
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-(2-amino-2-cyclopropylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(N)(C(=O)N1Cc2ccccc2CC1C(=O)O)C1CC1
InChIInChI=1S/C16H20N2O3/c1-16(17,12-6-7-12)15(21)18-9-11-5-3-2-4-10(11)8-13(18)14(19)20/h2-5,12-13H,6-9,17H2,1H3,(H,19,20)
InChIKeyLKJPIJGOYAQIAF-UHFFFAOYSA-N
XLogP1.15
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-amino-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61266832
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
(3R)-2-(2-aminopropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61159132
2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 54996246
(3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158770
2-(cyclobutylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 62416386
(3R)-2-[cyclopropyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61194685
(3R)-2-(1-aminocyclobutanecarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 81172948
2-(propan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43208679
2-(3-ethylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120517833
(3R)-2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61188864
(3S)-2-(bicyclo[3.1.0]hexane-6-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895521

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-2-cyclopropylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(2-amino-2-cyclopropylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 61160369) is 2-(2-amino-2-cyclopropylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(2-amino-2-cyclopropylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(2-amino-2-cyclopropylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CC(N)(C(=O)N1Cc2ccccc2CC1C(=O)O)C1CC1.
What is the InChIKey of 2-(2-amino-2-cyclopropylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is LKJPIJGOYAQIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-16(17,12-6-7-12)15(21)18-9-11-5-3-2-4-10(11)8-13(18)14(19)20/h2-5,12-13H,6-9,17H2,1H3,(H,19,20).
What are the key properties of 2-(2-amino-2-cyclopropylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(2-amino-2-cyclopropylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-2-cyclopropylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 61160369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).