methyl (2R)-2-methyl-2-(methylsulfanylcarbonylamino)-3-phenylpropanoate

C13H17NO3S — CID 134892792

IUPACmethyl (2R)-2-methyl-2-(methylsulfanylcarbonylamino)-3-phenylpropanoate
SMILESCOC(=O)[C@@](C)(Cc1ccccc1)NC(=O)SC
InChIInChI=1S/C13H17NO3S/c1-13(11(15)17-2,14-12(16)18-3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,14,16)/t13-/m1/s1
InChIKeyRXEBQFFNLAFUJC-CYBMUJFWSA-N
MW267.35 g/mol
LogP2.23
Rot. Bonds4

About methyl (2R)-2-methyl-2-(methylsulfanylcarbonylamino)-3-phenylpropanoate

methyl (2R)-2-methyl-2-(methylsulfanylcarbonylamino)-3-phenylpropanoate (PubChem CID 134892792) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is methyl (2R)-2-methyl-2-(methylsulfanylcarbonylamino)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-methyl-2-(methylsulfanylcarbonylamino)-3-phenylpropanoate
PubChem CID134892792
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Namemethyl (2R)-2-methyl-2-(methylsulfanylcarbonylamino)-3-phenylpropanoate
SMILESCOC(=O)[C@@](C)(Cc1ccccc1)NC(=O)SC
InChIInChI=1S/C13H17NO3S/c1-13(11(15)17-2,14-12(16)18-3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,14,16)/t13-/m1/s1
InChIKeyRXEBQFFNLAFUJC-CYBMUJFWSA-N
XLogP2.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-methyl-2-(methylsulfanylcarbonylamino)-3-phenylpropanoate?
The IUPAC name of methyl (2R)-2-methyl-2-(methylsulfanylcarbonylamino)-3-phenylpropanoate (CID 134892792) is methyl (2R)-2-methyl-2-(methylsulfanylcarbonylamino)-3-phenylpropanoate.
What is the SMILES notation for methyl (2R)-2-methyl-2-(methylsulfanylcarbonylamino)-3-phenylpropanoate?
The canonical SMILES for methyl (2R)-2-methyl-2-(methylsulfanylcarbonylamino)-3-phenylpropanoate is COC(=O)[C@@](C)(Cc1ccccc1)NC(=O)SC.
What is the InChIKey of methyl (2R)-2-methyl-2-(methylsulfanylcarbonylamino)-3-phenylpropanoate?
The InChIKey is RXEBQFFNLAFUJC-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-13(11(15)17-2,14-12(16)18-3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,14,16)/t13-/m1/s1.
What are the key properties of methyl (2R)-2-methyl-2-(methylsulfanylcarbonylamino)-3-phenylpropanoate?
methyl (2R)-2-methyl-2-(methylsulfanylcarbonylamino)-3-phenylpropanoate has a molecular weight of 267.35 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-methyl-2-(methylsulfanylcarbonylamino)-3-phenylpropanoate is sourced from PubChem (CID 134892792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).