(2S)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfanylbutanamide

C15H21BrN2O3S — CID 119297709

IUPAC(2S)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NC(C)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C15H21BrN2O3S/c1-9(18-15(19)12(17)3-6-22-2)10-7-13-14(8-11(10)16)21-5-4-20-13/h7-9,12H,3-6,17H2,1-2H3,(H,18,19)/t9?,12-/m0/s1
InChIKeyNIZXRIIJLLXEMW-ACGXKRRESA-N
MW389.32 g/mol
LogP2.48
Rot. Bonds6

About (2S)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfanylbutanamide

(2S)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfanylbutanamide (PubChem CID 119297709) has the molecular formula C15H21BrN2O3S and a molecular weight of 389.32 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfanylbutanamide
PubChem CID119297709
Molecular FormulaC15H21BrN2O3S
Molecular Weight389.32 g/mol
Exact Mass388.05
IUPAC Name(2S)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NC(C)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C15H21BrN2O3S/c1-9(18-15(19)12(17)3-6-22-2)10-7-13-14(8-11(10)16)21-5-4-20-13/h7-9,12H,3-6,17H2,1-2H3,(H,18,19)/t9?,12-/m0/s1
InChIKeyNIZXRIIJLLXEMW-ACGXKRRESA-N
XLogP2.48
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide;hydrochloride
CID 119297700
(2S)-2-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methylsulfanylbutanamide
CID 61155646
(2S)-2-amino-N-[1-(2,5-dimethylphenyl)ethyl]-4-methylsulfanylbutanamide
CID 61180108
(2R)-2-amino-N-[(1S)-1-(2-methylphenyl)ethyl]-4-methylsulfanylbutanamide
CID 104908821
2-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pentanamide
CID 43708555
N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]propanamide
CID 4280356
(2R)-2-amino-N-[1-(dimethylamino)propan-2-yl]-4-methylsulfanylbutanamide
CID 104908942
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-cyclopentylpropanamide
CID 55863109
(2S)-2-amino-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 154903506
(2R)-2-amino-4-methylsulfanyl-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide
CID 104907286
N-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 1008392
(2S)-2-amino-N-[1-(2,3-dimethylphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119327098

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfanylbutanamide (CID 119297709) is (2S)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)NC(C)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of (2S)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfanylbutanamide?
The InChIKey is NIZXRIIJLLXEMW-ACGXKRRESA-N. The full InChI is InChI=1S/C15H21BrN2O3S/c1-9(18-15(19)12(17)3-6-22-2)10-7-13-14(8-11(10)16)21-5-4-20-13/h7-9,12H,3-6,17H2,1-2H3,(H,18,19)/t9?,12-/m0/s1.
What are the key properties of (2S)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfanylbutanamide has a molecular weight of 389.32 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 119297709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).