ethyl (2R)-3-benzylsulfanyl-2-(methylamino)propanoate;hydrobromide

C13H20BrNO2S — CID 86747285

IUPACethyl (2R)-3-benzylsulfanyl-2-(methylamino)propanoate;hydrobromide
SMILESBr.CCOC(=O)[C@H](CSCc1ccccc1)NC
InChIInChI=1S/C13H19NO2S.BrH/c1-3-16-13(15)12(14-2)10-17-9-11-7-5-4-6-8-11;/h4-8,12,14H,3,9-10H2,1-2H3;1H/t12-;/m0./s1
InChIKeyGFPMRYMZQXHWHC-YDALLXLXSA-N
MW334.28 g/mol
LogP2.65
Rot. Bonds7

About ethyl (2R)-3-benzylsulfanyl-2-(methylamino)propanoate;hydrobromide

ethyl (2R)-3-benzylsulfanyl-2-(methylamino)propanoate;hydrobromide (PubChem CID 86747285) has the molecular formula C13H20BrNO2S and a molecular weight of 334.28 g/mol. Its IUPAC name is ethyl (2R)-3-benzylsulfanyl-2-(methylamino)propanoate;hydrobromide.

Molecular Properties

Compound Nameethyl (2R)-3-benzylsulfanyl-2-(methylamino)propanoate;hydrobromide
PubChem CID86747285
Molecular FormulaC13H20BrNO2S
Molecular Weight334.28 g/mol
Exact Mass333.04
IUPAC Nameethyl (2R)-3-benzylsulfanyl-2-(methylamino)propanoate;hydrobromide
SMILESBr.CCOC(=O)[C@H](CSCc1ccccc1)NC
InChIInChI=1S/C13H19NO2S.BrH/c1-3-16-13(15)12(14-2)10-17-9-11-7-5-4-6-8-11;/h4-8,12,14H,3,9-10H2,1-2H3;1H/t12-;/m0./s1
InChIKeyGFPMRYMZQXHWHC-YDALLXLXSA-N
XLogP2.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(2R)-3-benzylsulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid
CID 70386467
ethyl 3-benzylsulfanyl-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate
CID 57220112
methyl 4-benzylsulfanyl-2-(methylamino)butanoate
CID 55143013
ethyl 3-benzylsulfanyl-2-[(2,5-dimethoxyphenyl)sulfonylamino]propanoate
CID 5010520
methyl 2-(benzenesulfonamido)-3-benzylsulfanylpropanoate
CID 3679406
ethyl 2-[[(2S)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate
CID 70113667
ethyl (2R)-2-[[2-[[(2S)-2-acetyl-3-methylbutanethioyl]amino]-2-methylpropanoyl]amino]-3-benzylsulfanylpropanoate
CID 87515368
methyl 3-benzylsulfanyl-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3320573
ethyl 2-[[(2S)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate;hydrochloride
CID 70132168
ethyl (2S)-2-[[(3R)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate;hydrochloride
CID 20660283
ethyl (2S)-2-(3-benzylsulfanylpropanoylamino)-4-methylsulfanylbutanoate
CID 22827167
ethyl 2-[[2-(1-aminobutyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate
CID 5102476

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-benzylsulfanyl-2-(methylamino)propanoate;hydrobromide?
The IUPAC name of ethyl (2R)-3-benzylsulfanyl-2-(methylamino)propanoate;hydrobromide (CID 86747285) is ethyl (2R)-3-benzylsulfanyl-2-(methylamino)propanoate;hydrobromide.
What is the SMILES notation for ethyl (2R)-3-benzylsulfanyl-2-(methylamino)propanoate;hydrobromide?
The canonical SMILES for ethyl (2R)-3-benzylsulfanyl-2-(methylamino)propanoate;hydrobromide is Br.CCOC(=O)[C@H](CSCc1ccccc1)NC.
What is the InChIKey of ethyl (2R)-3-benzylsulfanyl-2-(methylamino)propanoate;hydrobromide?
The InChIKey is GFPMRYMZQXHWHC-YDALLXLXSA-N. The full InChI is InChI=1S/C13H19NO2S.BrH/c1-3-16-13(15)12(14-2)10-17-9-11-7-5-4-6-8-11;/h4-8,12,14H,3,9-10H2,1-2H3;1H/t12-;/m0./s1.
What are the key properties of ethyl (2R)-3-benzylsulfanyl-2-(methylamino)propanoate;hydrobromide?
ethyl (2R)-3-benzylsulfanyl-2-(methylamino)propanoate;hydrobromide has a molecular weight of 334.28 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-benzylsulfanyl-2-(methylamino)propanoate;hydrobromide is sourced from PubChem (CID 86747285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).