2-[4-(1-carboxyethoxy)-3-[2,5-dihydroxy-3-(2-hydroxypropanoylamino)pyrrol-1-yl]-4-oxobutanoyl]oxypropanoic acid

C17H22N2O12 — CID 90801671

IUPAC2-[4-(1-carboxyethoxy)-3-[2,5-dihydroxy-3-(2-hydroxypropanoylamino)pyrrol-1-yl]-4-oxobutanoyl]oxypropanoic acid
SMILESCC(O)C(=O)Nc1cc(O)n(C(CC(=O)OC(C)C(=O)O)C(=O)OC(C)C(=O)O)c1O
InChIInChI=1S/C17H22N2O12/c1-6(20)13(23)18-9-4-11(21)19(14(9)24)10(17(29)31-8(3)16(27)28)5-12(22)30-7(2)15(25)26/h4,6-8,10,20-21,24H,5H2,1-3H3,(H,18,23)(H,25,26)(H,27,28)
InChIKeyMLJGIEJTGDLKGY-UHFFFAOYSA-N
MW446.37 g/mol
LogP-0.82
Rot. Bonds10

About 2-[4-(1-carboxyethoxy)-3-[2,5-dihydroxy-3-(2-hydroxypropanoylamino)pyrrol-1-yl]-4-oxobutanoyl]oxypropanoic acid

2-[4-(1-carboxyethoxy)-3-[2,5-dihydroxy-3-(2-hydroxypropanoylamino)pyrrol-1-yl]-4-oxobutanoyl]oxypropanoic acid (PubChem CID 90801671) has the molecular formula C17H22N2O12 and a molecular weight of 446.37 g/mol. Its IUPAC name is 2-[4-(1-carboxyethoxy)-3-[2,5-dihydroxy-3-(2-hydroxypropanoylamino)pyrrol-1-yl]-4-oxobutanoyl]oxypropanoic acid.

Molecular Properties

Compound Name2-[4-(1-carboxyethoxy)-3-[2,5-dihydroxy-3-(2-hydroxypropanoylamino)pyrrol-1-yl]-4-oxobutanoyl]oxypropanoic acid
PubChem CID90801671
Molecular FormulaC17H22N2O12
Molecular Weight446.37 g/mol
Exact Mass446.12
IUPAC Name2-[4-(1-carboxyethoxy)-3-[2,5-dihydroxy-3-(2-hydroxypropanoylamino)pyrrol-1-yl]-4-oxobutanoyl]oxypropanoic acid
SMILESCC(O)C(=O)Nc1cc(O)n(C(CC(=O)OC(C)C(=O)O)C(=O)OC(C)C(=O)O)c1O
InChIInChI=1S/C17H22N2O12/c1-6(20)13(23)18-9-4-11(21)19(14(9)24)10(17(29)31-8(3)16(27)28)5-12(22)30-7(2)15(25)26/h4,6-8,10,20-21,24H,5H2,1-3H3,(H,18,23)(H,25,26)(H,27,28)
InChIKeyMLJGIEJTGDLKGY-UHFFFAOYSA-N
XLogP-0.82
TPSA221.92 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500446.37
LogP ≤ 5-0.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-carboxyethoxy)-3-[2,5-dihydroxy-3-(2-hydroxypropanoylamino)pyrrol-1-yl]-4-oxobutanoyl]oxypropanoic acid?
The IUPAC name of 2-[4-(1-carboxyethoxy)-3-[2,5-dihydroxy-3-(2-hydroxypropanoylamino)pyrrol-1-yl]-4-oxobutanoyl]oxypropanoic acid (CID 90801671) is 2-[4-(1-carboxyethoxy)-3-[2,5-dihydroxy-3-(2-hydroxypropanoylamino)pyrrol-1-yl]-4-oxobutanoyl]oxypropanoic acid.
What is the SMILES notation for 2-[4-(1-carboxyethoxy)-3-[2,5-dihydroxy-3-(2-hydroxypropanoylamino)pyrrol-1-yl]-4-oxobutanoyl]oxypropanoic acid?
The canonical SMILES for 2-[4-(1-carboxyethoxy)-3-[2,5-dihydroxy-3-(2-hydroxypropanoylamino)pyrrol-1-yl]-4-oxobutanoyl]oxypropanoic acid is CC(O)C(=O)Nc1cc(O)n(C(CC(=O)OC(C)C(=O)O)C(=O)OC(C)C(=O)O)c1O.
What is the InChIKey of 2-[4-(1-carboxyethoxy)-3-[2,5-dihydroxy-3-(2-hydroxypropanoylamino)pyrrol-1-yl]-4-oxobutanoyl]oxypropanoic acid?
The InChIKey is MLJGIEJTGDLKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O12/c1-6(20)13(23)18-9-4-11(21)19(14(9)24)10(17(29)31-8(3)16(27)28)5-12(22)30-7(2)15(25)26/h4,6-8,10,20-21,24H,5H2,1-3H3,(H,18,23)(H,25,26)(H,27,28).
What are the key properties of 2-[4-(1-carboxyethoxy)-3-[2,5-dihydroxy-3-(2-hydroxypropanoylamino)pyrrol-1-yl]-4-oxobutanoyl]oxypropanoic acid?
2-[4-(1-carboxyethoxy)-3-[2,5-dihydroxy-3-(2-hydroxypropanoylamino)pyrrol-1-yl]-4-oxobutanoyl]oxypropanoic acid has a molecular weight of 446.37 g/mol, XLogP of -0.82, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-carboxyethoxy)-3-[2,5-dihydroxy-3-(2-hydroxypropanoylamino)pyrrol-1-yl]-4-oxobutanoyl]oxypropanoic acid is sourced from PubChem (CID 90801671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).