(2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-4-methylsulfanylbutanoic acid

C18H24N2O3S — CID 53319439

IUPAC(2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](C(=O)O)N1C(=O)[C@@H]2Cc3ccccc3CN2C1(C)C
InChIInChI=1S/C18H24N2O3S/c1-18(2)19-11-13-7-5-4-6-12(13)10-15(19)16(21)20(18)14(17(22)23)8-9-24-3/h4-7,14-15H,8-11H2,1-3H3,(H,22,23)/t14-,15-/m0/s1
InChIKeyFAWUUWUKRRDXON-GJZGRUSLSA-N
MW348.47 g/mol
LogP2.20
Rot. Bonds5

About (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-4-methylsulfanylbutanoic acid

(2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-4-methylsulfanylbutanoic acid (PubChem CID 53319439) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-4-methylsulfanylbutanoic acid
PubChem CID53319439
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name(2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](C(=O)O)N1C(=O)[C@@H]2Cc3ccccc3CN2C1(C)C
InChIInChI=1S/C18H24N2O3S/c1-18(2)19-11-13-7-5-4-6-12(13)10-15(19)16(21)20(18)14(17(22)23)8-9-24-3/h4-7,14-15H,8-11H2,1-3H3,(H,22,23)/t14-,15-/m0/s1
InChIKeyFAWUUWUKRRDXON-GJZGRUSLSA-N
XLogP2.20
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-4-methylsulfanylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(R)-2-({(R)-2-[(R)-2-((S)-2-Amino-3-mercapto-propylamino)-3-methyl-butyl]-1,2,3,4-tetrahydro-isoquinoline-3-carbonyl}-amino)-4-methylsulfanyl-butyric acid
CID 44315320
(S)-2-({(R)-2-[(S)-2-((R)-3-Mercapto-2-methyl-propionylamino)-3-methyl-butyryl]-1,2,3,4-tetrahydro-isoquinoline-3-carbonyl}-amino)-4-methylsulfanyl-butyric acid
CID 44315787
(S)-1-(3-((S)-1,3-dioxo-10,10a-dihydroimidazo[1,5-b]isoquinolin-2(1H,3H,5H)-yl)propanoyl)pyrrolidine-2-carboxylic acid
CID 7097339
(3S)-2-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 44588803
(S)-1-(6-((S)-1,3-dioxo-10,10a-dihydroimidazo[1,5-b]isoquinolin-2(1H,3H,5H)-yl)hexanoyl)pyrrolidine-2-carboxylic acid
CID 7097282
(R)-2-({(S)-2-[(S)-2-((R)-2-Amino-3-mercapto-propylamino)-butyryl]-1,2,3,4-tetrahydro-isoquinoline-3-carbonyl}-amino)-4-methylsulfanyl-butyric acid
CID 44315459
(R)-2-({(S)-2-[(S)-2-((R)-2-Amino-3-mercapto-propylamino)-propionyl]-1,2,3,4-tetrahydro-isoquinoline-3-carbonyl}-amino)-4-methylsulfanyl-butyric acid
CID 44315549
pyrrolidine-1-carbonyl-Tic-Pro-OH
CID 46233080
H-Met-Tic-Met-OH
CID 46233196
(2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-methylpentanoic acid
CID 51346925
(2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-4-methylpentanoic acid
CID 51346926
(2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-5-(diaminomethylideneamino)pentanoic acid
CID 51346935

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-4-methylsulfanylbutanoic acid (CID 53319439) is (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-4-methylsulfanylbutanoic acid is CSCC[C@@H](C(=O)O)N1C(=O)[C@@H]2Cc3ccccc3CN2C1(C)C.
What is the InChIKey of (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-4-methylsulfanylbutanoic acid?
The InChIKey is FAWUUWUKRRDXON-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-18(2)19-11-13-7-5-4-6-12(13)10-15(19)16(21)20(18)14(17(22)23)8-9-24-3/h4-7,14-15H,8-11H2,1-3H3,(H,22,23)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-4-methylsulfanylbutanoic acid?
(2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-4-methylsulfanylbutanoic acid has a molecular weight of 348.47 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 53319439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).