(2S)-2-amino-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylsulfanylbutanamide;hydrochloride

C15H23ClN2O4S — CID 154903506

IUPAC(2S)-2-amino-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCOc1cc2c(cc1CNC(=O)[C@@H](N)CCSC)OCCO2.Cl
InChIInChI=1S/C15H22N2O4S.ClH/c1-19-12-8-14-13(20-4-5-21-14)7-10(12)9-17-15(18)11(16)3-6-22-2;/h7-8,11H,3-6,9,16H2,1-2H3,(H,17,18);1H/t11-;/m0./s1
InChIKeyLFGJYNMUMQJIPS-MERQFXBCSA-N
MW362.88 g/mol
LogP1.58
Rot. Bonds7

About (2S)-2-amino-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylsulfanylbutanamide;hydrochloride

(2S)-2-amino-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 154903506) has the molecular formula C15H23ClN2O4S and a molecular weight of 362.88 g/mol. Its IUPAC name is (2S)-2-amino-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylsulfanylbutanamide;hydrochloride
PubChem CID154903506
Molecular FormulaC15H23ClN2O4S
Molecular Weight362.88 g/mol
Exact Mass362.11
IUPAC Name(2S)-2-amino-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCOc1cc2c(cc1CNC(=O)[C@@H](N)CCSC)OCCO2.Cl
InChIInChI=1S/C15H22N2O4S.ClH/c1-19-12-8-14-13(20-4-5-21-14)7-10(12)9-17-15(18)11(16)3-6-22-2;/h7-8,11H,3-6,9,16H2,1-2H3,(H,17,18);1H/t11-;/m0./s1
InChIKeyLFGJYNMUMQJIPS-MERQFXBCSA-N
XLogP1.58
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.88
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-N-[(2-methoxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119337835
(2S)-2-amino-4-methylsulfanyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanamide;hydrochloride
CID 119295088
(2S)-2-amino-4-methylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide;hydrochloride
CID 119272313
(2S)-2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119309915
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)-4-methylsulfanylbutanamide
CID 61211160
(2S)-2-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methylsulfanylbutanamide
CID 61155646
(2S)-2-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119275772
(2S)-2-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119339476
(2S)-2-amino-N-[[2-(3-methylbutoxy)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119309297
(2S)-2-amino-N-[[2-(4-methylphenoxy)phenyl]methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119320237
(2S)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfanylbutanamide
CID 119297709
2-chloro-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide
CID 86810322

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylsulfanylbutanamide;hydrochloride (CID 154903506) is (2S)-2-amino-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylsulfanylbutanamide;hydrochloride is COc1cc2c(cc1CNC(=O)[C@@H](N)CCSC)OCCO2.Cl.
What is the InChIKey of (2S)-2-amino-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is LFGJYNMUMQJIPS-MERQFXBCSA-N. The full InChI is InChI=1S/C15H22N2O4S.ClH/c1-19-12-8-14-13(20-4-5-21-14)7-10(12)9-17-15(18)11(16)3-6-22-2;/h7-8,11H,3-6,9,16H2,1-2H3,(H,17,18);1H/t11-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylsulfanylbutanamide;hydrochloride?
(2S)-2-amino-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 362.88 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 154903506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).