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

C13H13NO4 — CID 54217703

IUPAC(2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)n1c(O)ccc1O
InChIInChI=1S/C13H13NO4/c15-11-6-7-12(16)14(11)10(13(17)18)8-9-4-2-1-3-5-9/h1-7,10,15-16H,8H2,(H,17,18)/t10-/m0/s1
InChIKeyQAJBOFVXTOGCIA-JTQLQIEISA-N
MW247.25 g/mol
LogP1.77
Rot. Bonds4

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

(2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-phenylpropanoic acid (PubChem CID 54217703) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is (2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-phenylpropanoic acid
PubChem CID54217703
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name(2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)n1c(O)ccc1O
InChIInChI=1S/C13H13NO4/c15-11-6-7-12(16)14(11)10(13(17)18)8-9-4-2-1-3-5-9/h1-7,10,15-16H,8H2,(H,17,18)/t10-/m0/s1
InChIKeyQAJBOFVXTOGCIA-JTQLQIEISA-N
XLogP1.77
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,5-dimethyl-1H-pyrrol-1-yl)-3-phenylpropanoic acid
CID 654761
2-phenyl-2-(1H-pyrrol-1-yl)acetic acid
CID 2741447
3-[1-(Carboxymethyl)-5-phenyl-2-pyrrolyl]propanoic acid
CID 707444
(2S)-2-phenyl-2-pyrrol-1-yl-ethanoic acid
CID 13267971
Polyaxibetaine
CID 46210882
(2,5-Dihydroxypyrrol-1-yl) benzoate
CID 53641498
1-Methyl-3-phenylpyrrole-2,5-diol
CID 53881854
3-(4-Hydroxyphenyl)-2-(1h-pyrrol-1-yl)propanoic acid
CID 184460
(2,5-Dihydroxypyrrol-1-yl) 3-(3-fluoro-4-hydroxyphenyl)propanoate
CID 54159161
3-(2,5-Dihydroxypyrrol-1-yl)-3-(3-fluoro-4-hydroxyphenyl)propanoic acid
CID 57183007
tert-butyl-[(2R)-4-(2,5-dihydroxypyrrol-1-yl)oxy-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamic acid
CID 91030864
3-(2,5-Dihydroxypyrrol-1-yl)-2-fluorobenzoic acid
CID 91493541

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-phenylpropanoic acid (CID 54217703) is (2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)n1c(O)ccc1O.
What is the InChIKey of (2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-phenylpropanoic acid?
The InChIKey is QAJBOFVXTOGCIA-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13NO4/c15-11-6-7-12(16)14(11)10(13(17)18)8-9-4-2-1-3-5-9/h1-7,10,15-16H,8H2,(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-phenylpropanoic acid?
(2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-phenylpropanoic acid has a molecular weight of 247.25 g/mol, XLogP of 1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-phenylpropanoic acid is sourced from PubChem (CID 54217703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).