methyl 2-[[(2R)-2-amino-3-benzoylsulfanylpropanoyl]amino]acetate;hydrochloride

C13H17ClN2O4S — CID 131876714

IUPACmethyl 2-[[(2R)-2-amino-3-benzoylsulfanylpropanoyl]amino]acetate;hydrochloride
SMILESCOC(=O)CNC(=O)[C@@H](N)CSC(=O)c1ccccc1.Cl
InChIInChI=1S/C13H16N2O4S.ClH/c1-19-11(16)7-15-12(17)10(14)8-20-13(18)9-5-3-2-4-6-9;/h2-6,10H,7-8,14H2,1H3,(H,15,17);1H/t10-;/m0./s1
InChIKeyCUUKDNCSUXJRCH-PPHPATTJSA-N
MW332.81 g/mol
LogP0.60
Rot. Bonds6

About methyl 2-[[(2R)-2-amino-3-benzoylsulfanylpropanoyl]amino]acetate;hydrochloride

methyl 2-[[(2R)-2-amino-3-benzoylsulfanylpropanoyl]amino]acetate;hydrochloride (PubChem CID 131876714) has the molecular formula C13H17ClN2O4S and a molecular weight of 332.81 g/mol. Its IUPAC name is methyl 2-[[(2R)-2-amino-3-benzoylsulfanylpropanoyl]amino]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[[(2R)-2-amino-3-benzoylsulfanylpropanoyl]amino]acetate;hydrochloride
PubChem CID131876714
Molecular FormulaC13H17ClN2O4S
Molecular Weight332.81 g/mol
Exact Mass332.06
IUPAC Namemethyl 2-[[(2R)-2-amino-3-benzoylsulfanylpropanoyl]amino]acetate;hydrochloride
SMILESCOC(=O)CNC(=O)[C@@H](N)CSC(=O)c1ccccc1.Cl
InChIInChI=1S/C13H16N2O4S.ClH/c1-19-11(16)7-15-12(17)10(14)8-20-13(18)9-5-3-2-4-6-9;/h2-6,10H,7-8,14H2,1H3,(H,15,17);1H/t10-;/m0./s1
InChIKeyCUUKDNCSUXJRCH-PPHPATTJSA-N
XLogP0.60
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

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CID 70536433
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methyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate
CID 102060390
methyl 2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetate;hydrochloride
CID 91978993
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CID 10007972
methyl 3-benzoylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
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CID 11739812
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CID 17144567
(2S)-2-amino-5-[[(2R)-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2R)-3-benzoylsulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;ethane
CID 145405368
benzyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate
CID 14216015
methyl 2-[[2-(phenacylamino)-3-phenylpropanoyl]amino]acetate
CID 58817588
[2-[[(2S)-2-amino-4-phenylbutanoyl]amino]acetyl] benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R)-2-amino-3-benzoylsulfanylpropanoyl]amino]acetate;hydrochloride?
The IUPAC name of methyl 2-[[(2R)-2-amino-3-benzoylsulfanylpropanoyl]amino]acetate;hydrochloride (CID 131876714) is methyl 2-[[(2R)-2-amino-3-benzoylsulfanylpropanoyl]amino]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[[(2R)-2-amino-3-benzoylsulfanylpropanoyl]amino]acetate;hydrochloride?
The canonical SMILES for methyl 2-[[(2R)-2-amino-3-benzoylsulfanylpropanoyl]amino]acetate;hydrochloride is COC(=O)CNC(=O)[C@@H](N)CSC(=O)c1ccccc1.Cl.
What is the InChIKey of methyl 2-[[(2R)-2-amino-3-benzoylsulfanylpropanoyl]amino]acetate;hydrochloride?
The InChIKey is CUUKDNCSUXJRCH-PPHPATTJSA-N. The full InChI is InChI=1S/C13H16N2O4S.ClH/c1-19-11(16)7-15-12(17)10(14)8-20-13(18)9-5-3-2-4-6-9;/h2-6,10H,7-8,14H2,1H3,(H,15,17);1H/t10-;/m0./s1.
What are the key properties of methyl 2-[[(2R)-2-amino-3-benzoylsulfanylpropanoyl]amino]acetate;hydrochloride?
methyl 2-[[(2R)-2-amino-3-benzoylsulfanylpropanoyl]amino]acetate;hydrochloride has a molecular weight of 332.81 g/mol, XLogP of 0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R)-2-amino-3-benzoylsulfanylpropanoyl]amino]acetate;hydrochloride is sourced from PubChem (CID 131876714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).