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

C12H18N2O7 — CID 54498417

IUPAC(2,5-dihydroxypyrrol-1-yl) (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CO)C(=O)On1c(O)ccc1O
InChIInChI=1S/C12H18N2O7/c1-12(2,3)20-11(19)13-7(6-15)10(18)21-14-8(16)4-5-9(14)17/h4-5,7,15-17H,6H2,1-3H3,(H,13,19)/t7-/m0/s1
InChIKeyYASZOVSGUQQBMH-ZETCQYMHSA-N
MW302.28 g/mol
LogP-0.26
Rot. Bonds4

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

(2,5-dihydroxypyrrol-1-yl) (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 54498417) has the molecular formula C12H18N2O7 and a molecular weight of 302.28 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID54498417
Molecular FormulaC12H18N2O7
Molecular Weight302.28 g/mol
Exact Mass302.11
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CO)C(=O)On1c(O)ccc1O
InChIInChI=1S/C12H18N2O7/c1-12(2,3)20-11(19)13-7(6-15)10(18)21-14-8(16)4-5-9(14)17/h4-5,7,15-17H,6H2,1-3H3,(H,13,19)/t7-/m0/s1
InChIKeyYASZOVSGUQQBMH-ZETCQYMHSA-N
XLogP-0.26
TPSA130.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 54498417) is (2,5-dihydroxypyrrol-1-yl) (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)N[C@@H](CO)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is YASZOVSGUQQBMH-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H18N2O7/c1-12(2,3)20-11(19)13-7(6-15)10(18)21-14-8(16)4-5-9(14)17/h4-5,7,15-17H,6H2,1-3H3,(H,13,19)/t7-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
(2,5-dihydroxypyrrol-1-yl) (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 302.28 g/mol, XLogP of -0.26, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 54498417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).