(2S)-5,5-dimethyl-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)methylamino]hexanoic acid

C19H28N2O3 — CID 170973952

IUPAC(2S)-5,5-dimethyl-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)methylamino]hexanoic acid
SMILESCN1CCc2cc(CN[C@@H](CCC(C)(C)C)C(=O)O)ccc2C1=O
InChIInChI=1S/C19H28N2O3/c1-19(2,3)9-7-16(18(23)24)20-12-13-5-6-15-14(11-13)8-10-21(4)17(15)22/h5-6,11,16,20H,7-10,12H2,1-4H3,(H,23,24)/t16-/m0/s1
InChIKeyPIJWDSRTOUHBKH-INIZCTEOSA-N
MW332.44 g/mol
LogP2.68
Rot. Bonds6

About (2S)-5,5-dimethyl-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)methylamino]hexanoic acid

(2S)-5,5-dimethyl-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)methylamino]hexanoic acid (PubChem CID 170973952) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is (2S)-5,5-dimethyl-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)methylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-5,5-dimethyl-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)methylamino]hexanoic acid
PubChem CID170973952
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name(2S)-5,5-dimethyl-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)methylamino]hexanoic acid
SMILESCN1CCc2cc(CN[C@@H](CCC(C)(C)C)C(=O)O)ccc2C1=O
InChIInChI=1S/C19H28N2O3/c1-19(2,3)9-7-16(18(23)24)20-12-13-5-6-15-14(11-13)8-10-21(4)17(15)22/h5-6,11,16,20H,7-10,12H2,1-4H3,(H,23,24)/t16-/m0/s1
InChIKeyPIJWDSRTOUHBKH-INIZCTEOSA-N
XLogP2.68
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-5,5-dimethyl-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)methylamino]hexanoic acid with MolForge

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Related Compounds

5,5-dimethyl-2-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)methylamino]hexanoic acid
CID 174219538
(2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5,5-dimethylhexanoic acid
CID 170974031
5,5-dimethyl-2-[(3-pyrrolidin-1-ylphenyl)methylamino]hexanoic acid
CID 174215764
(2S)-5,5-dimethyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]hexanoic acid
CID 170974045
4-methyl-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]pentanoic acid
CID 62095154
6-(aminomethyl)-2-methyl-3,4-dihydroisoquinolin-1-one
CID 129139598
5,5-dimethyl-2-(5,6,7,8-tetrahydroquinolin-3-ylmethylamino)hexanoic acid;methanesulfonic acid
CID 174219512
2-[(1-methyl-2,3-dihydroindol-5-yl)methylamino]propanoic acid
CID 62096350
(2S)-2-[(3-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid
CID 167496540
5,5-dimethyl-2-(pyrimidin-5-ylmethylamino)hexanoic acid
CID 175558789
5,5-dimethyl-2-(quinolin-3-ylmethylamino)hexanoic acid
CID 175558772
2-(3,4-dihydro-1H-isochromen-8-ylmethylamino)-5,5-dimethylhexanoic acid
CID 174215767

Frequently Asked Questions

What is the IUPAC name of (2S)-5,5-dimethyl-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)methylamino]hexanoic acid?
The IUPAC name of (2S)-5,5-dimethyl-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)methylamino]hexanoic acid (CID 170973952) is (2S)-5,5-dimethyl-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)methylamino]hexanoic acid.
What is the SMILES notation for (2S)-5,5-dimethyl-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)methylamino]hexanoic acid?
The canonical SMILES for (2S)-5,5-dimethyl-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)methylamino]hexanoic acid is CN1CCc2cc(CN[C@@H](CCC(C)(C)C)C(=O)O)ccc2C1=O.
What is the InChIKey of (2S)-5,5-dimethyl-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)methylamino]hexanoic acid?
The InChIKey is PIJWDSRTOUHBKH-INIZCTEOSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-19(2,3)9-7-16(18(23)24)20-12-13-5-6-15-14(11-13)8-10-21(4)17(15)22/h5-6,11,16,20H,7-10,12H2,1-4H3,(H,23,24)/t16-/m0/s1.
What are the key properties of (2S)-5,5-dimethyl-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)methylamino]hexanoic acid?
(2S)-5,5-dimethyl-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)methylamino]hexanoic acid has a molecular weight of 332.44 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5,5-dimethyl-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)methylamino]hexanoic acid is sourced from PubChem (CID 170973952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).