methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate

C10H19NO4S — CID 11054039

IUPACmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate
SMILESCOC(=O)[C@H](CSC)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H19NO4S/c1-10(2,3)15-9(13)11-7(6-16-5)8(12)14-4/h7H,6H2,1-5H3,(H,11,13)/t7-/m0/s1
InChIKeyQSJXTKFREWNBLH-ZETCQYMHSA-N
MW249.33 g/mol
LogP1.42
Rot. Bonds4

About methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate (PubChem CID 11054039) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate
PubChem CID11054039
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Namemethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate
SMILESCOC(=O)[C@H](CSC)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H19NO4S/c1-10(2,3)15-9(13)11-7(6-16-5)8(12)14-4/h7H,6H2,1-5H3,(H,11,13)/t7-/m0/s1
InChIKeyQSJXTKFREWNBLH-ZETCQYMHSA-N
XLogP1.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate?
The IUPAC name of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate (CID 11054039) is methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate is COC(=O)[C@H](CSC)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate?
The InChIKey is QSJXTKFREWNBLH-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-10(2,3)15-9(13)11-7(6-16-5)8(12)14-4/h7H,6H2,1-5H3,(H,11,13)/t7-/m0/s1.
What are the key properties of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate?
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate has a molecular weight of 249.33 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate is sourced from PubChem (CID 11054039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).