(2S)-2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]-3-phenylpropanoic acid

C14H14N2O6 — CID 90731241

IUPAC(2S)-2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)On1c(O)ccc1O
InChIInChI=1S/C14H14N2O6/c17-11-6-7-12(18)16(11)22-14(21)15-10(13(19)20)8-9-4-2-1-3-5-9/h1-7,10,17-18H,8H2,(H,15,21)(H,19,20)/t10-/m0/s1
InChIKeyXFKRRQWJKNSKCD-JTQLQIEISA-N
MW306.27 g/mol
LogP0.73
Rot. Bonds5

About (2S)-2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]-3-phenylpropanoic acid

(2S)-2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]-3-phenylpropanoic acid (PubChem CID 90731241) has the molecular formula C14H14N2O6 and a molecular weight of 306.27 g/mol. Its IUPAC name is (2S)-2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]-3-phenylpropanoic acid
PubChem CID90731241
Molecular FormulaC14H14N2O6
Molecular Weight306.27 g/mol
Exact Mass306.09
IUPAC Name(2S)-2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)On1c(O)ccc1O
InChIInChI=1S/C14H14N2O6/c17-11-6-7-12(18)16(11)22-14(21)15-10(13(19)20)8-9-4-2-1-3-5-9/h1-7,10,17-18H,8H2,(H,15,21)(H,19,20)/t10-/m0/s1
InChIKeyXFKRRQWJKNSKCD-JTQLQIEISA-N
XLogP0.73
TPSA121.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]-3-phenylpropanoic acid (CID 90731241) is (2S)-2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]-3-phenylpropanoic acid is O=C(N[C@@H](Cc1ccccc1)C(=O)O)On1c(O)ccc1O.
What is the InChIKey of (2S)-2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]-3-phenylpropanoic acid?
The InChIKey is XFKRRQWJKNSKCD-JTQLQIEISA-N. The full InChI is InChI=1S/C14H14N2O6/c17-11-6-7-12(18)16(11)22-14(21)15-10(13(19)20)8-9-4-2-1-3-5-9/h1-7,10,17-18H,8H2,(H,15,21)(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]-3-phenylpropanoic acid?
(2S)-2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]-3-phenylpropanoic acid has a molecular weight of 306.27 g/mol, XLogP of 0.73, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 90731241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).