3-[(2-bromoacetyl)amino]-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid

C9H11BrN2O5 — CID 91594334

IUPAC3-[(2-bromoacetyl)amino]-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid
SMILESO=C(O)CC(NC(=O)CBr)n1c(O)ccc1O
InChIInChI=1S/C9H11BrN2O5/c10-4-6(13)11-5(3-9(16)17)12-7(14)1-2-8(12)15/h1-2,5,14-15H,3-4H2,(H,11,13)(H,16,17)
InChIKeyCYHMJUCLOATZGB-UHFFFAOYSA-N
MW307.10 g/mol
LogP0.38
Rot. Bonds5

About 3-[(2-bromoacetyl)amino]-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid

3-[(2-bromoacetyl)amino]-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid (PubChem CID 91594334) has the molecular formula C9H11BrN2O5 and a molecular weight of 307.10 g/mol. Its IUPAC name is 3-[(2-bromoacetyl)amino]-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-[(2-bromoacetyl)amino]-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid
PubChem CID91594334
Molecular FormulaC9H11BrN2O5
Molecular Weight307.10 g/mol
Exact Mass305.99
IUPAC Name3-[(2-bromoacetyl)amino]-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid
SMILESO=C(O)CC(NC(=O)CBr)n1c(O)ccc1O
InChIInChI=1S/C9H11BrN2O5/c10-4-6(13)11-5(3-9(16)17)12-7(14)1-2-8(12)15/h1-2,5,14-15H,3-4H2,(H,11,13)(H,16,17)
InChIKeyCYHMJUCLOATZGB-UHFFFAOYSA-N
XLogP0.38
TPSA111.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.10
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Bromo-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid
CID 91471577
(2,5-Dihydroxypyrrol-1-yl) 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate
CID 123881721
2-Bromo-3-(2,5-dihydroxypyrrol-1-yl)-2-methylpropanoic acid
CID 91306695
(2,5-Dihydroxypyrrol-1-yl) 3-[(2-bromoacetyl)amino]propanoate
CID 53685413
(2,5-Dihydroxypyrrol-1-yl) 4-[(2-bromoacetyl)amino]butanoate
CID 54113835
(2,5-Dihydroxypyrrol-1-yl) 3-[(2-iodoacetyl)amino]propanoate
CID 54377288
(2,5-Dihydroxypyrrol-1-yl) 2-[(2-bromoacetyl)amino]acetate
CID 54488983
N-[(2,5-dihydroxypyrrol-1-yl)methyl]-2-iodoacetamide
CID 57219028
4-(2,5-Dihydroxypyrrol-1-yl)-4-(2,5-dioxopyrrol-1-yl)butanoic acid
CID 57251722
3,3-Bis(2,5-dihydroxypyrrol-1-yl)propanoic acid
CID 57263465
3-(2,5-Dihydroxypyrrol-1-yl)-3-(2,5-dioxopyrrol-1-yl)propanoic acid
CID 90923391
(2,5-Dihydroxypyrrol-1-yl) 3-(prop-2-enoylamino)propanoate
CID 91090461

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromoacetyl)amino]-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid?
The IUPAC name of 3-[(2-bromoacetyl)amino]-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid (CID 91594334) is 3-[(2-bromoacetyl)amino]-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid.
What is the SMILES notation for 3-[(2-bromoacetyl)amino]-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid?
The canonical SMILES for 3-[(2-bromoacetyl)amino]-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid is O=C(O)CC(NC(=O)CBr)n1c(O)ccc1O.
What is the InChIKey of 3-[(2-bromoacetyl)amino]-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid?
The InChIKey is CYHMJUCLOATZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O5/c10-4-6(13)11-5(3-9(16)17)12-7(14)1-2-8(12)15/h1-2,5,14-15H,3-4H2,(H,11,13)(H,16,17).
What are the key properties of 3-[(2-bromoacetyl)amino]-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid?
3-[(2-bromoacetyl)amino]-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid has a molecular weight of 307.10 g/mol, XLogP of 0.38, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromoacetyl)amino]-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid is sourced from PubChem (CID 91594334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).