(2,5-dihydroxypyrrol-1-yl) 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C13H20N2O6 — CID 54462503

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(CNC(=O)OC(C)(C)C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C13H20N2O6/c1-8(7-14-12(19)20-13(2,3)4)11(18)21-15-9(16)5-6-10(15)17/h5-6,8,16-17H,7H2,1-4H3,(H,14,19)
InChIKeyXCORPGOFRNUXNI-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.02
Rot. Bonds4

About (2,5-dihydroxypyrrol-1-yl) 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

(2,5-dihydroxypyrrol-1-yl) 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 54462503) has the molecular formula C13H20N2O6 and a molecular weight of 300.31 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID54462503
Molecular FormulaC13H20N2O6
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(CNC(=O)OC(C)(C)C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C13H20N2O6/c1-8(7-14-12(19)20-13(2,3)4)11(18)21-15-9(16)5-6-10(15)17/h5-6,8,16-17H,7H2,1-4H3,(H,14,19)
InChIKeyXCORPGOFRNUXNI-UHFFFAOYSA-N
XLogP1.02
TPSA110.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 54462503) is (2,5-dihydroxypyrrol-1-yl) 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(CNC(=O)OC(C)(C)C)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is XCORPGOFRNUXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O6/c1-8(7-14-12(19)20-13(2,3)4)11(18)21-15-9(16)5-6-10(15)17/h5-6,8,16-17H,7H2,1-4H3,(H,14,19).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
(2,5-dihydroxypyrrol-1-yl) 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 300.31 g/mol, XLogP of 1.02, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 54462503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).