(2S)-2-amino-3,3-dimethyl-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)butanamide

C16H23N3O2 — CID 119801528

IUPAC(2S)-2-amino-3,3-dimethyl-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)butanamide
SMILESCN1CCc2ccc(NC(=O)[C@@H](N)C(C)(C)C)cc2C1=O
InChIInChI=1S/C16H23N3O2/c1-16(2,3)13(17)14(20)18-11-6-5-10-7-8-19(4)15(21)12(10)9-11/h5-6,9,13H,7-8,17H2,1-4H3,(H,18,20)/t13-/m1/s1
InChIKeyZLVOVMJEBQWHKK-CYBMUJFWSA-N
MW289.38 g/mol
LogP1.63
Rot. Bonds2

About (2S)-2-amino-3,3-dimethyl-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)butanamide

(2S)-2-amino-3,3-dimethyl-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)butanamide (PubChem CID 119801528) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)butanamide
PubChem CID119801528
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)butanamide
SMILESCN1CCc2ccc(NC(=O)[C@@H](N)C(C)(C)C)cc2C1=O
InChIInChI=1S/C16H23N3O2/c1-16(2,3)13(17)14(20)18-11-6-5-10-7-8-19(4)15(21)12(10)9-11/h5-6,9,13H,7-8,17H2,1-4H3,(H,18,20)/t13-/m1/s1
InChIKeyZLVOVMJEBQWHKK-CYBMUJFWSA-N
XLogP1.63
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)butanamide?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)butanamide (CID 119801528) is (2S)-2-amino-3,3-dimethyl-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)butanamide.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)butanamide?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)butanamide is CN1CCc2ccc(NC(=O)[C@@H](N)C(C)(C)C)cc2C1=O.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)butanamide?
The InChIKey is ZLVOVMJEBQWHKK-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-16(2,3)13(17)14(20)18-11-6-5-10-7-8-19(4)15(21)12(10)9-11/h5-6,9,13H,7-8,17H2,1-4H3,(H,18,20)/t13-/m1/s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)butanamide?
(2S)-2-amino-3,3-dimethyl-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)butanamide has a molecular weight of 289.38 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)butanamide is sourced from PubChem (CID 119801528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).