[acetyl(propanoyl)amino] 4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoate

C13H18N2O6 — CID 126589420

IUPAC[acetyl(propanoyl)amino] 4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoate
SMILESCCC(=O)N(OC(=O)CCCN1C(=O)C=CC1O)C(C)=O
InChIInChI=1S/C13H18N2O6/c1-3-10(17)15(9(2)16)21-13(20)5-4-8-14-11(18)6-7-12(14)19/h6-7,11,18H,3-5,8H2,1-2H3
InChIKeyXRNKULDDRCULFN-UHFFFAOYSA-N
MW298.30 g/mol
LogP-0.27
Rot. Bonds5

About [acetyl(propanoyl)amino] 4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoate

[acetyl(propanoyl)amino] 4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoate (PubChem CID 126589420) has the molecular formula C13H18N2O6 and a molecular weight of 298.30 g/mol. Its IUPAC name is [acetyl(propanoyl)amino] 4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoate.

Molecular Properties

Compound Name[acetyl(propanoyl)amino] 4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoate
PubChem CID126589420
Molecular FormulaC13H18N2O6
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Name[acetyl(propanoyl)amino] 4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoate
SMILESCCC(=O)N(OC(=O)CCCN1C(=O)C=CC1O)C(C)=O
InChIInChI=1S/C13H18N2O6/c1-3-10(17)15(9(2)16)21-13(20)5-4-8-14-11(18)6-7-12(14)19/h6-7,11,18H,3-5,8H2,1-2H3
InChIKeyXRNKULDDRCULFN-UHFFFAOYSA-N
XLogP-0.27
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[Formyl(propanoyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 88583228
(2,5-dioxopyrrolidin-1-yl) 3-[(2R)-2-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoate
CID 90175815
4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoic acid
CID 126489101
(2-hydroxy-5-oxo-2H-pyrrol-1-yl) butanoate
CID 129131767
(2,5-dioxopyrrolidin-1-yl) 3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoate
CID 132050101
(2,5-Dihydroxypyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 140229561
(2-hydroxy-5-oxopyrrolidin-1-yl) 3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoate
CID 146204540
(2,5-dioxopyrrolidin-1-yl) 4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoate
CID 146215567
[methyl(4-oxobutanoyl)amino] 4-[[(Z)-but-2-enoyl]-formylamino]butanoate
CID 155444709
methyl 4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoate
CID 156103689
[Butanoyl(formyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 166699864
4-(2,5-Dioxopyrrol-1-yl)butanoic acid;ethanol
CID 175505486

Frequently Asked Questions

What is the IUPAC name of [acetyl(propanoyl)amino] 4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoate?
The IUPAC name of [acetyl(propanoyl)amino] 4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoate (CID 126589420) is [acetyl(propanoyl)amino] 4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoate.
What is the SMILES notation for [acetyl(propanoyl)amino] 4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoate?
The canonical SMILES for [acetyl(propanoyl)amino] 4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoate is CCC(=O)N(OC(=O)CCCN1C(=O)C=CC1O)C(C)=O.
What is the InChIKey of [acetyl(propanoyl)amino] 4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoate?
The InChIKey is XRNKULDDRCULFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6/c1-3-10(17)15(9(2)16)21-13(20)5-4-8-14-11(18)6-7-12(14)19/h6-7,11,18H,3-5,8H2,1-2H3.
What are the key properties of [acetyl(propanoyl)amino] 4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoate?
[acetyl(propanoyl)amino] 4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoate has a molecular weight of 298.30 g/mol, XLogP of -0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyl(propanoyl)amino] 4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoate is sourced from PubChem (CID 126589420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).