methyl (2S)-2-[(8-amino-4-bromoisoquinolin-1-yl)amino]-4-methylsulfanylbutanoate

C15H18BrN3O2S — CID 165351240

IUPACmethyl (2S)-2-[(8-amino-4-bromoisoquinolin-1-yl)amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)Nc1ncc(Br)c2cccc(N)c12
InChIInChI=1S/C15H18BrN3O2S/c1-21-15(20)12(6-7-22-2)19-14-13-9(10(16)8-18-14)4-3-5-11(13)17/h3-5,8,12H,6-7,17H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyLXHYHZHDCWYLGG-LBPRGKRZSA-N
MW384.30 g/mol
LogP3.29
Rot. Bonds6

About methyl (2S)-2-[(8-amino-4-bromoisoquinolin-1-yl)amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[(8-amino-4-bromoisoquinolin-1-yl)amino]-4-methylsulfanylbutanoate (PubChem CID 165351240) has the molecular formula C15H18BrN3O2S and a molecular weight of 384.30 g/mol. Its IUPAC name is methyl (2S)-2-[(8-amino-4-bromoisoquinolin-1-yl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(8-amino-4-bromoisoquinolin-1-yl)amino]-4-methylsulfanylbutanoate
PubChem CID165351240
Molecular FormulaC15H18BrN3O2S
Molecular Weight384.30 g/mol
Exact Mass383.03
IUPAC Namemethyl (2S)-2-[(8-amino-4-bromoisoquinolin-1-yl)amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)Nc1ncc(Br)c2cccc(N)c12
InChIInChI=1S/C15H18BrN3O2S/c1-21-15(20)12(6-7-22-2)19-14-13-9(10(16)8-18-14)4-3-5-11(13)17/h3-5,8,12H,6-7,17H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyLXHYHZHDCWYLGG-LBPRGKRZSA-N
XLogP3.29
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.30
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[(5-aminonaphthalene-1-carbothioyl)amino]-4-methylsulfanylbutanoate
CID 10665426
2-[(5-amino-4-methylisoquinolin-1-yl)amino]-3-hydroxypropanoic acid
CID 82570847
methyl 2-[(5-bromoisoquinolin-1-yl)amino]-3-hydroxypropanoate
CID 106541901
methyl (2R)-2-(benzylamino)-4-methylsulfanylbutanoate;hydrochloride
CID 56777111
methyl 2-[(5-bromo-2-propylsulfanylpyrimidine-4-carbonyl)amino]-4-methylsulfanylbutanoate
CID 51065841
methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7426963
methyl (2S)-2-[[2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 10864915
methyl 2-(methylamino)-4-methylsulfanylbutanoate
CID 23436119
methyl (2S)-4-methylsulfanyl-2-(4-nitroanilino)butanoate
CID 58586671
methyl 2-[[2-(4-aminophenyl)acetyl]amino]-4-methylsulfanylbutanoate
CID 82545994
methyl 2-[3-[(2-bromobenzoyl)amino]propanoylamino]-4-methylsulfanylbutanoate
CID 51065009
methyl (2S)-2-[(4-amino-3-ethoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 67565297

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(8-amino-4-bromoisoquinolin-1-yl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[(8-amino-4-bromoisoquinolin-1-yl)amino]-4-methylsulfanylbutanoate (CID 165351240) is methyl (2S)-2-[(8-amino-4-bromoisoquinolin-1-yl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(8-amino-4-bromoisoquinolin-1-yl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[(8-amino-4-bromoisoquinolin-1-yl)amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)Nc1ncc(Br)c2cccc(N)c12.
What is the InChIKey of methyl (2S)-2-[(8-amino-4-bromoisoquinolin-1-yl)amino]-4-methylsulfanylbutanoate?
The InChIKey is LXHYHZHDCWYLGG-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18BrN3O2S/c1-21-15(20)12(6-7-22-2)19-14-13-9(10(16)8-18-14)4-3-5-11(13)17/h3-5,8,12H,6-7,17H2,1-2H3,(H,18,19)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[(8-amino-4-bromoisoquinolin-1-yl)amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[(8-amino-4-bromoisoquinolin-1-yl)amino]-4-methylsulfanylbutanoate has a molecular weight of 384.30 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(8-amino-4-bromoisoquinolin-1-yl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 165351240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).