2,3-dibromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobutanoic acid

C13H21Br2NO6 — CID 162482785

IUPAC2,3-dibromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)CCOCCNC(=O)C(Br)C(Br)C(=O)O
InChIInChI=1S/C13H21Br2NO6/c1-13(2,3)22-8(17)4-6-21-7-5-16-11(18)9(14)10(15)12(19)20/h9-10H,4-7H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyAWHXFSPEHKJORU-UHFFFAOYSA-N
MW447.12 g/mol
LogP1.46
Rot. Bonds9

About 2,3-dibromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobutanoic acid

2,3-dibromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobutanoic acid (PubChem CID 162482785) has the molecular formula C13H21Br2NO6 and a molecular weight of 447.12 g/mol. Its IUPAC name is 2,3-dibromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,3-dibromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobutanoic acid
PubChem CID162482785
Molecular FormulaC13H21Br2NO6
Molecular Weight447.12 g/mol
Exact Mass444.97
IUPAC Name2,3-dibromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)CCOCCNC(=O)C(Br)C(Br)C(=O)O
InChIInChI=1S/C13H21Br2NO6/c1-13(2,3)22-8(17)4-6-21-7-5-16-11(18)9(14)10(15)12(19)20/h9-10H,4-7H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyAWHXFSPEHKJORU-UHFFFAOYSA-N
XLogP1.46
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.12
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 90123742
(E)-3-bromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobut-2-enoic acid
CID 162482803
(Z)-2,3-dibromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobut-2-enoic acid
CID 162482788
tert-butyl 3-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]propanoate
CID 123132148
tert-butyl 3-[2-[2-[2-[[4-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]ethoxy]propanoate
CID 135353032
tert-butyl 3-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 18374585
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 170917699
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 162642491
tert-butyl 4-amino-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate
CID 175504926
tert-butyl 3-[2-[2-[[3,5-bis[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]propanoate
CID 57103307
tert-butyl 3-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]propanoate
CID 166149013
tert-butyl 3-[2-[2-[(6R)-7-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-6-methyl-4,7-dioxoheptoxy]ethoxy]ethoxy]propanoate
CID 160515607

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobutanoic acid?
The IUPAC name of 2,3-dibromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobutanoic acid (CID 162482785) is 2,3-dibromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 2,3-dibromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 2,3-dibromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobutanoic acid is CC(C)(C)OC(=O)CCOCCNC(=O)C(Br)C(Br)C(=O)O.
What is the InChIKey of 2,3-dibromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobutanoic acid?
The InChIKey is AWHXFSPEHKJORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21Br2NO6/c1-13(2,3)22-8(17)4-6-21-7-5-16-11(18)9(14)10(15)12(19)20/h9-10H,4-7H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 2,3-dibromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobutanoic acid?
2,3-dibromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobutanoic acid has a molecular weight of 447.12 g/mol, XLogP of 1.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 162482785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).