methyl (2R)-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C13H20N2O6S — CID 123347428

IUPACmethyl (2R)-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CSc1cc(O)[nH]c1O)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H20N2O6S/c1-13(2,3)21-12(19)14-7(11(18)20-4)6-22-8-5-9(16)15-10(8)17/h5,7,15-17H,6H2,1-4H3,(H,14,19)/t7-/m0/s1
InChIKeyOGBCEXXOYXBGLG-ZETCQYMHSA-N
MW332.38 g/mol
LogP1.58
Rot. Bonds5

About methyl (2R)-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2R)-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 123347428) has the molecular formula C13H20N2O6S and a molecular weight of 332.38 g/mol. Its IUPAC name is methyl (2R)-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID123347428
Molecular FormulaC13H20N2O6S
Molecular Weight332.38 g/mol
Exact Mass332.10
IUPAC Namemethyl (2R)-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CSc1cc(O)[nH]c1O)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H20N2O6S/c1-13(2,3)21-12(19)14-7(11(18)20-4)6-22-8-5-9(16)15-10(8)17/h5,7,15-17H,6H2,1-4H3,(H,14,19)/t7-/m0/s1
InChIKeyOGBCEXXOYXBGLG-ZETCQYMHSA-N
XLogP1.58
TPSA120.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2R)-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 123347428) is methyl (2R)-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2R)-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2R)-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](CSc1cc(O)[nH]c1O)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is OGBCEXXOYXBGLG-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H20N2O6S/c1-13(2,3)21-12(19)14-7(11(18)20-4)6-22-8-5-9(16)15-10(8)17/h5,7,15-17H,6H2,1-4H3,(H,14,19)/t7-/m0/s1.
What are the key properties of methyl (2R)-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2R)-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 332.38 g/mol, XLogP of 1.58, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 123347428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).