(2,5-dihydroxypyrrol-1-yl) 3-aminobutanoate

C8H12N2O4 — CID 57191920

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-aminobutanoate
SMILESCC(N)CC(=O)On1c(O)ccc1O
InChIInChI=1S/C8H12N2O4/c1-5(9)4-8(13)14-10-6(11)2-3-7(10)12/h2-3,5,11-12H,4,9H2,1H3
InChIKeyKLEGQRGGTFHYRK-UHFFFAOYSA-N
MW200.19 g/mol
LogP-0.41
Rot. Bonds3

About (2,5-dihydroxypyrrol-1-yl) 3-aminobutanoate

(2,5-dihydroxypyrrol-1-yl) 3-aminobutanoate (PubChem CID 57191920) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-aminobutanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-aminobutanoate
PubChem CID57191920
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-aminobutanoate
SMILESCC(N)CC(=O)On1c(O)ccc1O
InChIInChI=1S/C8H12N2O4/c1-5(9)4-8(13)14-10-6(11)2-3-7(10)12/h2-3,5,11-12H,4,9H2,1H3
InChIKeyKLEGQRGGTFHYRK-UHFFFAOYSA-N
XLogP-0.41
TPSA97.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-aminobutanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-aminobutanoate (CID 57191920) is (2,5-dihydroxypyrrol-1-yl) 3-aminobutanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-aminobutanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-aminobutanoate is CC(N)CC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-aminobutanoate?
The InChIKey is KLEGQRGGTFHYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4/c1-5(9)4-8(13)14-10-6(11)2-3-7(10)12/h2-3,5,11-12H,4,9H2,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-aminobutanoate?
(2,5-dihydroxypyrrol-1-yl) 3-aminobutanoate has a molecular weight of 200.19 g/mol, XLogP of -0.41, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-aminobutanoate is sourced from PubChem (CID 57191920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).