ethyl 3-[(3-amino-2-hydroxy-5-methylsulfanylpentanoyl)amino]propanoate;hydrochloride

C11H23ClN2O4S — CID 142647874

IUPACethyl 3-[(3-amino-2-hydroxy-5-methylsulfanylpentanoyl)amino]propanoate;hydrochloride
SMILESCCOC(=O)CCNC(=O)C(O)C(N)CCSC.Cl
InChIInChI=1S/C11H22N2O4S.ClH/c1-3-17-9(14)4-6-13-11(16)10(15)8(12)5-7-18-2;/h8,10,15H,3-7,12H2,1-2H3,(H,13,16);1H
InChIKeyGCUBFZIGKGURDD-UHFFFAOYSA-N
MW314.84 g/mol
LogP-0.08
Rot. Bonds9

About ethyl 3-[(3-amino-2-hydroxy-5-methylsulfanylpentanoyl)amino]propanoate;hydrochloride

ethyl 3-[(3-amino-2-hydroxy-5-methylsulfanylpentanoyl)amino]propanoate;hydrochloride (PubChem CID 142647874) has the molecular formula C11H23ClN2O4S and a molecular weight of 314.84 g/mol. Its IUPAC name is ethyl 3-[(3-amino-2-hydroxy-5-methylsulfanylpentanoyl)amino]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[(3-amino-2-hydroxy-5-methylsulfanylpentanoyl)amino]propanoate;hydrochloride
PubChem CID142647874
Molecular FormulaC11H23ClN2O4S
Molecular Weight314.84 g/mol
Exact Mass314.11
IUPAC Nameethyl 3-[(3-amino-2-hydroxy-5-methylsulfanylpentanoyl)amino]propanoate;hydrochloride
SMILESCCOC(=O)CCNC(=O)C(O)C(N)CCSC.Cl
InChIInChI=1S/C11H22N2O4S.ClH/c1-3-17-9(14)4-6-13-11(16)10(15)8(12)5-7-18-2;/h8,10,15H,3-7,12H2,1-2H3,(H,13,16);1H
InChIKeyGCUBFZIGKGURDD-UHFFFAOYSA-N
XLogP-0.08
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[(3-amino-2-hydroxy-5-methylsulfanylpentanoyl)amino]propanoate;hydrochloride with MolForge

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Related Compounds

ethyl 3-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]propanoate;hydrochloride
CID 70063212
(3R)-3-amino-2-hydroxy-5-methylsulfanyl-N-(2-phenylethyl)pentanamide;hydrochloride
CID 141016956
ethyl 2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetate
CID 5095988
ethyl 3-(2-propylpentanoylamino)propanoate
CID 23363631
(3R)-3-amino-2-hydroxy-5-methylsulfanyl-N-[2-(4-phenoxyphenyl)ethyl]pentanamide;hydrochloride
CID 70064787
ethyl 4-(2-methylsulfanylethylamino)-4-oxobutanoate
CID 60637595
3-amino-2-hydroxy-5-methylsulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]pentanamide;hydrochloride
CID 142647877
diethyl (4R,5S)-4,5-diaminooctanedioate;dihydrochloride
CID 23545214
ethyl 3-[(3-amino-2-methylpropanoyl)amino]propanoate
CID 62668583
(2S,3S)-3-amino-N-ethyl-2-hydroxyhexanamide;dihydrochloride
CID 86762425
(2R)-2-amino-N-[3-(ethylamino)-3-oxopropyl]-4-methylsulfanylbutanamide
CID 104909009
ethyl 4-(2-aminopentanoylamino)butanoate;hydrochloride
CID 119290933

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-amino-2-hydroxy-5-methylsulfanylpentanoyl)amino]propanoate;hydrochloride?
The IUPAC name of ethyl 3-[(3-amino-2-hydroxy-5-methylsulfanylpentanoyl)amino]propanoate;hydrochloride (CID 142647874) is ethyl 3-[(3-amino-2-hydroxy-5-methylsulfanylpentanoyl)amino]propanoate;hydrochloride.
What is the SMILES notation for ethyl 3-[(3-amino-2-hydroxy-5-methylsulfanylpentanoyl)amino]propanoate;hydrochloride?
The canonical SMILES for ethyl 3-[(3-amino-2-hydroxy-5-methylsulfanylpentanoyl)amino]propanoate;hydrochloride is CCOC(=O)CCNC(=O)C(O)C(N)CCSC.Cl.
What is the InChIKey of ethyl 3-[(3-amino-2-hydroxy-5-methylsulfanylpentanoyl)amino]propanoate;hydrochloride?
The InChIKey is GCUBFZIGKGURDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S.ClH/c1-3-17-9(14)4-6-13-11(16)10(15)8(12)5-7-18-2;/h8,10,15H,3-7,12H2,1-2H3,(H,13,16);1H.
What are the key properties of ethyl 3-[(3-amino-2-hydroxy-5-methylsulfanylpentanoyl)amino]propanoate;hydrochloride?
ethyl 3-[(3-amino-2-hydroxy-5-methylsulfanylpentanoyl)amino]propanoate;hydrochloride has a molecular weight of 314.84 g/mol, XLogP of -0.08, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-amino-2-hydroxy-5-methylsulfanylpentanoyl)amino]propanoate;hydrochloride is sourced from PubChem (CID 142647874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).