methyl (2S,3R)-3-hydroxy-2-(methylsulfanylcarbothioylamino)-3-phenylpropanoate

C12H15NO3S2 — CID 11748120

IUPACmethyl (2S,3R)-3-hydroxy-2-(methylsulfanylcarbothioylamino)-3-phenylpropanoate
SMILESCOC(=O)[C@@H](NC(=S)SC)[C@H](O)c1ccccc1
InChIInChI=1S/C12H15NO3S2/c1-16-11(15)9(13-12(17)18-2)10(14)8-6-4-3-5-7-8/h3-7,9-10,14H,1-2H3,(H,13,17)/t9-,10+/m0/s1
InChIKeyABVISGLEZQTVKY-VHSXEESVSA-N
MW285.39 g/mol
LogP1.50
Rot. Bonds4

About methyl (2S,3R)-3-hydroxy-2-(methylsulfanylcarbothioylamino)-3-phenylpropanoate

methyl (2S,3R)-3-hydroxy-2-(methylsulfanylcarbothioylamino)-3-phenylpropanoate (PubChem CID 11748120) has the molecular formula C12H15NO3S2 and a molecular weight of 285.39 g/mol. Its IUPAC name is methyl (2S,3R)-3-hydroxy-2-(methylsulfanylcarbothioylamino)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-hydroxy-2-(methylsulfanylcarbothioylamino)-3-phenylpropanoate
PubChem CID11748120
Molecular FormulaC12H15NO3S2
Molecular Weight285.39 g/mol
Exact Mass285.05
IUPAC Namemethyl (2S,3R)-3-hydroxy-2-(methylsulfanylcarbothioylamino)-3-phenylpropanoate
SMILESCOC(=O)[C@@H](NC(=S)SC)[C@H](O)c1ccccc1
InChIInChI=1S/C12H15NO3S2/c1-16-11(15)9(13-12(17)18-2)10(14)8-6-4-3-5-7-8/h3-7,9-10,14H,1-2H3,(H,13,17)/t9-,10+/m0/s1
InChIKeyABVISGLEZQTVKY-VHSXEESVSA-N
XLogP1.50
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3S)-3-hydroxy-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11323754
methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 100937559
methyl 3-hydroxy-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 84579662
methyl (2R,3R)-3-hydroxy-3-phenyl-2-phenylsulfanylpropanoate
CID 10108177
methyl 2-[hydroxy(phenyl)methyl]-3-oxobutanoate
CID 102026591
methyl (2R,3R)-2-benzamido-3-(3-bromophenyl)-3-hydroxypropanoate
CID 135065759
methyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbutanoate
CID 101428067
methyl 3-hydroxy-2-(methoxycarbonylamino)-3-(4-methoxyphenyl)propanoate
CID 84581659
methyl 3-hydroxy-2-methylsulfonyl-3-phenylpropanoate
CID 175120502
methyl (2R,3R)-2-benzamido-3-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 135065937
methyl (2S,3S)-2-[hydroxy(phenyl)methyl]-3-phenyl-3-phenylsulfanylpropanoate
CID 100933049
dimethyl 2-phenylpropanedioate;ethane
CID 91499304

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-hydroxy-2-(methylsulfanylcarbothioylamino)-3-phenylpropanoate?
The IUPAC name of methyl (2S,3R)-3-hydroxy-2-(methylsulfanylcarbothioylamino)-3-phenylpropanoate (CID 11748120) is methyl (2S,3R)-3-hydroxy-2-(methylsulfanylcarbothioylamino)-3-phenylpropanoate.
What is the SMILES notation for methyl (2S,3R)-3-hydroxy-2-(methylsulfanylcarbothioylamino)-3-phenylpropanoate?
The canonical SMILES for methyl (2S,3R)-3-hydroxy-2-(methylsulfanylcarbothioylamino)-3-phenylpropanoate is COC(=O)[C@@H](NC(=S)SC)[C@H](O)c1ccccc1.
What is the InChIKey of methyl (2S,3R)-3-hydroxy-2-(methylsulfanylcarbothioylamino)-3-phenylpropanoate?
The InChIKey is ABVISGLEZQTVKY-VHSXEESVSA-N. The full InChI is InChI=1S/C12H15NO3S2/c1-16-11(15)9(13-12(17)18-2)10(14)8-6-4-3-5-7-8/h3-7,9-10,14H,1-2H3,(H,13,17)/t9-,10+/m0/s1.
What are the key properties of methyl (2S,3R)-3-hydroxy-2-(methylsulfanylcarbothioylamino)-3-phenylpropanoate?
methyl (2S,3R)-3-hydroxy-2-(methylsulfanylcarbothioylamino)-3-phenylpropanoate has a molecular weight of 285.39 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-hydroxy-2-(methylsulfanylcarbothioylamino)-3-phenylpropanoate is sourced from PubChem (CID 11748120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).