methyl (2R)-2-(methoxycarbonylamino)-3-phenylsulfanylpropanoate

C12H15NO4S — CID 11780565

IUPACmethyl (2R)-2-(methoxycarbonylamino)-3-phenylsulfanylpropanoate
SMILESCOC(=O)N[C@@H](CSc1ccccc1)C(=O)OC
InChIInChI=1S/C12H15NO4S/c1-16-11(14)10(13-12(15)17-2)8-18-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,13,15)/t10-/m0/s1
InChIKeyRXJIISRTZWTOQB-JTQLQIEISA-N
MW269.32 g/mol
LogP1.68
Rot. Bonds5

About methyl (2R)-2-(methoxycarbonylamino)-3-phenylsulfanylpropanoate

methyl (2R)-2-(methoxycarbonylamino)-3-phenylsulfanylpropanoate (PubChem CID 11780565) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is methyl (2R)-2-(methoxycarbonylamino)-3-phenylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(methoxycarbonylamino)-3-phenylsulfanylpropanoate
PubChem CID11780565
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Namemethyl (2R)-2-(methoxycarbonylamino)-3-phenylsulfanylpropanoate
SMILESCOC(=O)N[C@@H](CSc1ccccc1)C(=O)OC
InChIInChI=1S/C12H15NO4S/c1-16-11(14)10(13-12(15)17-2)8-18-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,13,15)/t10-/m0/s1
InChIKeyRXJIISRTZWTOQB-JTQLQIEISA-N
XLogP1.68
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(methoxycarbonylamino)-3-phenylsulfanylpropanoate?
The IUPAC name of methyl (2R)-2-(methoxycarbonylamino)-3-phenylsulfanylpropanoate (CID 11780565) is methyl (2R)-2-(methoxycarbonylamino)-3-phenylsulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-(methoxycarbonylamino)-3-phenylsulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-(methoxycarbonylamino)-3-phenylsulfanylpropanoate is COC(=O)N[C@@H](CSc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2R)-2-(methoxycarbonylamino)-3-phenylsulfanylpropanoate?
The InChIKey is RXJIISRTZWTOQB-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15NO4S/c1-16-11(14)10(13-12(15)17-2)8-18-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,13,15)/t10-/m0/s1.
What are the key properties of methyl (2R)-2-(methoxycarbonylamino)-3-phenylsulfanylpropanoate?
methyl (2R)-2-(methoxycarbonylamino)-3-phenylsulfanylpropanoate has a molecular weight of 269.32 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(methoxycarbonylamino)-3-phenylsulfanylpropanoate is sourced from PubChem (CID 11780565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).