(2S)-2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride

C17H27ClN2O3S — CID 119309915

IUPAC(2S)-2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NCC(C)(C)c1ccc2c(c1)OCCO2.Cl
InChIInChI=1S/C17H26N2O3S.ClH/c1-17(2,11-19-16(20)13(18)6-9-23-3)12-4-5-14-15(10-12)22-8-7-21-14;/h4-5,10,13H,6-9,11,18H2,1-3H3,(H,19,20);1H/t13-;/m0./s1
InChIKeyCKFMAUFHGJUXPW-ZOWNYOTGSA-N
MW374.93 g/mol
LogP2.35
Rot. Bonds7

About (2S)-2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride

(2S)-2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119309915) has the molecular formula C17H27ClN2O3S and a molecular weight of 374.93 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119309915
Molecular FormulaC17H27ClN2O3S
Molecular Weight374.93 g/mol
Exact Mass374.14
IUPAC Name(2S)-2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NCC(C)(C)c1ccc2c(c1)OCCO2.Cl
InChIInChI=1S/C17H26N2O3S.ClH/c1-17(2,11-19-16(20)13(18)6-9-23-3)12-4-5-14-15(10-12)22-8-7-21-14;/h4-5,10,13H,6-9,11,18H2,1-3H3,(H,19,20);1H/t13-;/m0./s1
InChIKeyCKFMAUFHGJUXPW-ZOWNYOTGSA-N
XLogP2.35
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.93
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride with MolForge

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Related Compounds

2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-methoxypropanamide
CID 120987990
2-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]pentanamide;hydrochloride
CID 119309892
(2S)-2-amino-N-[2-methyl-2-(4-methylphenyl)propyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119318670
(2S)-2-amino-N-[2-(4-chlorophenyl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119297358
(2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119320121
3-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]butanamide;hydrochloride
CID 119760047
4-tert-butyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
CID 113090593
(2S)-2-amino-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 154903506
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119760041
(2S)-2-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119275772
4-(aminomethyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
CID 119309920
(2S)-2-amino-N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-4-methylsulfanylbutanamide
CID 119325004

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride (CID 119309915) is (2S)-2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride is CSCC[C@H](N)C(=O)NCC(C)(C)c1ccc2c(c1)OCCO2.Cl.
What is the InChIKey of (2S)-2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is CKFMAUFHGJUXPW-ZOWNYOTGSA-N. The full InChI is InChI=1S/C17H26N2O3S.ClH/c1-17(2,11-19-16(20)13(18)6-9-23-3)12-4-5-14-15(10-12)22-8-7-21-14;/h4-5,10,13H,6-9,11,18H2,1-3H3,(H,19,20);1H/t13-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride?
(2S)-2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 374.93 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119309915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).