3-[[(2S)-1-(2,5-dihydroxypyrrol-1-yl)oxy-1-oxopropan-2-yl]-(2-iodoacetyl)amino]propanoic acid

C12H15IN2O7 — CID 54511824

IUPAC3-[[(2S)-1-(2,5-dihydroxypyrrol-1-yl)oxy-1-oxopropan-2-yl]-(2-iodoacetyl)amino]propanoic acid
SMILESC[C@@H](C(=O)On1c(O)ccc1O)N(CCC(=O)O)C(=O)CI
InChIInChI=1S/C12H15IN2O7/c1-7(14(10(18)6-13)5-4-11(19)20)12(21)22-15-8(16)2-3-9(15)17/h2-3,7,16-17H,4-6H2,1H3,(H,19,20)/t7-/m0/s1
InChIKeyYJRDFJORJYPPFV-ZETCQYMHSA-N
MW426.16 g/mol
LogP-0.02
Rot. Bonds7

About 3-[[(2S)-1-(2,5-dihydroxypyrrol-1-yl)oxy-1-oxopropan-2-yl]-(2-iodoacetyl)amino]propanoic acid

3-[[(2S)-1-(2,5-dihydroxypyrrol-1-yl)oxy-1-oxopropan-2-yl]-(2-iodoacetyl)amino]propanoic acid (PubChem CID 54511824) has the molecular formula C12H15IN2O7 and a molecular weight of 426.16 g/mol. Its IUPAC name is 3-[[(2S)-1-(2,5-dihydroxypyrrol-1-yl)oxy-1-oxopropan-2-yl]-(2-iodoacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2S)-1-(2,5-dihydroxypyrrol-1-yl)oxy-1-oxopropan-2-yl]-(2-iodoacetyl)amino]propanoic acid
PubChem CID54511824
Molecular FormulaC12H15IN2O7
Molecular Weight426.16 g/mol
Exact Mass425.99
IUPAC Name3-[[(2S)-1-(2,5-dihydroxypyrrol-1-yl)oxy-1-oxopropan-2-yl]-(2-iodoacetyl)amino]propanoic acid
SMILESC[C@@H](C(=O)On1c(O)ccc1O)N(CCC(=O)O)C(=O)CI
InChIInChI=1S/C12H15IN2O7/c1-7(14(10(18)6-13)5-4-11(19)20)12(21)22-15-8(16)2-3-9(15)17/h2-3,7,16-17H,4-6H2,1H3,(H,19,20)/t7-/m0/s1
InChIKeyYJRDFJORJYPPFV-ZETCQYMHSA-N
XLogP-0.02
TPSA129.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.16
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 53720774
(2,5-Dihydroxypyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 53902524
2-(2,5-Dihydroxypyrrol-1-yl)butanedioic acid
CID 54377837
[4-(2,5-Dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-trimethylazanium
CID 90703472
2-[3-(2,5-Dihydroxypyrrol-1-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid
CID 57319380
(2,5-Dihydroxypyrrol-1-yl) 2-[(2,2,2-trifluoroacetyl)amino]acetate
CID 90885722
(2,5-Dihydroxypyrrol-1-yl) 3-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 90957654
(2,5-Dihydroxypyrrol-1-yl) 2-(2-sulfanylpropanoylamino)acetate
CID 90935387
(2,5-Dioxopyrrol-1-yl) 2-(2,5-dihydroxypyrrol-1-yl)propanoate
CID 53638151
(2S)-2-amino-4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoic acid
CID 53665213
[3-(2,5-Dihydroxypyrrol-1-yl)-2-oxoazetidin-1-yl] acetate
CID 53672248
(2,5-dihydroxypyrrol-1-yl) (2S)-4-oxoazetidine-2-carboxylate
CID 53687125

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-(2,5-dihydroxypyrrol-1-yl)oxy-1-oxopropan-2-yl]-(2-iodoacetyl)amino]propanoic acid?
The IUPAC name of 3-[[(2S)-1-(2,5-dihydroxypyrrol-1-yl)oxy-1-oxopropan-2-yl]-(2-iodoacetyl)amino]propanoic acid (CID 54511824) is 3-[[(2S)-1-(2,5-dihydroxypyrrol-1-yl)oxy-1-oxopropan-2-yl]-(2-iodoacetyl)amino]propanoic acid.
What is the SMILES notation for 3-[[(2S)-1-(2,5-dihydroxypyrrol-1-yl)oxy-1-oxopropan-2-yl]-(2-iodoacetyl)amino]propanoic acid?
The canonical SMILES for 3-[[(2S)-1-(2,5-dihydroxypyrrol-1-yl)oxy-1-oxopropan-2-yl]-(2-iodoacetyl)amino]propanoic acid is C[C@@H](C(=O)On1c(O)ccc1O)N(CCC(=O)O)C(=O)CI.
What is the InChIKey of 3-[[(2S)-1-(2,5-dihydroxypyrrol-1-yl)oxy-1-oxopropan-2-yl]-(2-iodoacetyl)amino]propanoic acid?
The InChIKey is YJRDFJORJYPPFV-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H15IN2O7/c1-7(14(10(18)6-13)5-4-11(19)20)12(21)22-15-8(16)2-3-9(15)17/h2-3,7,16-17H,4-6H2,1H3,(H,19,20)/t7-/m0/s1.
What are the key properties of 3-[[(2S)-1-(2,5-dihydroxypyrrol-1-yl)oxy-1-oxopropan-2-yl]-(2-iodoacetyl)amino]propanoic acid?
3-[[(2S)-1-(2,5-dihydroxypyrrol-1-yl)oxy-1-oxopropan-2-yl]-(2-iodoacetyl)amino]propanoic acid has a molecular weight of 426.16 g/mol, XLogP of -0.02, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-(2,5-dihydroxypyrrol-1-yl)oxy-1-oxopropan-2-yl]-(2-iodoacetyl)amino]propanoic acid is sourced from PubChem (CID 54511824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).