(2,5-dihydroxypyrrol-1-yl) 4-[2-(4-hydroxy-2-methylbutan-2-yl)oxyethylamino]-4-oxobutanoate

C15H24N2O7 — CID 123331349

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[2-(4-hydroxy-2-methylbutan-2-yl)oxyethylamino]-4-oxobutanoate
SMILESCC(C)(CCO)OCCNC(=O)CCC(=O)On1c(O)ccc1O
InChIInChI=1S/C15H24N2O7/c1-15(2,7-9-18)23-10-8-16-11(19)3-6-14(22)24-17-12(20)4-5-13(17)21/h4-5,18,20-21H,3,6-10H2,1-2H3,(H,16,19)
InChIKeyVHRQLIKNNJNPNE-UHFFFAOYSA-N
MW344.36 g/mol
LogP-0.07
Rot. Bonds10

About (2,5-dihydroxypyrrol-1-yl) 4-[2-(4-hydroxy-2-methylbutan-2-yl)oxyethylamino]-4-oxobutanoate

(2,5-dihydroxypyrrol-1-yl) 4-[2-(4-hydroxy-2-methylbutan-2-yl)oxyethylamino]-4-oxobutanoate (PubChem CID 123331349) has the molecular formula C15H24N2O7 and a molecular weight of 344.36 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[2-(4-hydroxy-2-methylbutan-2-yl)oxyethylamino]-4-oxobutanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[2-(4-hydroxy-2-methylbutan-2-yl)oxyethylamino]-4-oxobutanoate
PubChem CID123331349
Molecular FormulaC15H24N2O7
Molecular Weight344.36 g/mol
Exact Mass344.16
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[2-(4-hydroxy-2-methylbutan-2-yl)oxyethylamino]-4-oxobutanoate
SMILESCC(C)(CCO)OCCNC(=O)CCC(=O)On1c(O)ccc1O
InChIInChI=1S/C15H24N2O7/c1-15(2,7-9-18)23-10-8-16-11(19)3-6-14(22)24-17-12(20)4-5-13(17)21/h4-5,18,20-21H,3,6-10H2,1-2H3,(H,16,19)
InChIKeyVHRQLIKNNJNPNE-UHFFFAOYSA-N
XLogP-0.07
TPSA130.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[2-(4-hydroxy-2-methylbutan-2-yl)oxyethylamino]-4-oxobutanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[2-(4-hydroxy-2-methylbutan-2-yl)oxyethylamino]-4-oxobutanoate (CID 123331349) is (2,5-dihydroxypyrrol-1-yl) 4-[2-(4-hydroxy-2-methylbutan-2-yl)oxyethylamino]-4-oxobutanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[2-(4-hydroxy-2-methylbutan-2-yl)oxyethylamino]-4-oxobutanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[2-(4-hydroxy-2-methylbutan-2-yl)oxyethylamino]-4-oxobutanoate is CC(C)(CCO)OCCNC(=O)CCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[2-(4-hydroxy-2-methylbutan-2-yl)oxyethylamino]-4-oxobutanoate?
The InChIKey is VHRQLIKNNJNPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O7/c1-15(2,7-9-18)23-10-8-16-11(19)3-6-14(22)24-17-12(20)4-5-13(17)21/h4-5,18,20-21H,3,6-10H2,1-2H3,(H,16,19).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[2-(4-hydroxy-2-methylbutan-2-yl)oxyethylamino]-4-oxobutanoate?
(2,5-dihydroxypyrrol-1-yl) 4-[2-(4-hydroxy-2-methylbutan-2-yl)oxyethylamino]-4-oxobutanoate has a molecular weight of 344.36 g/mol, XLogP of -0.07, 10 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) 4-[2-(4-hydroxy-2-methylbutan-2-yl)oxyethylamino]-4-oxobutanoate is sourced from PubChem (CID 123331349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).