(E)-4-[(2-bromoacetyl)amino]but-2-enoic acid

C6H8BrNO3 — CID 20541445

IUPAC(E)-4-[(2-bromoacetyl)amino]but-2-enoic acid
SMILESO=C(O)/C=C/CNC(=O)CBr
InChIInChI=1S/C6H8BrNO3/c7-4-5(9)8-3-1-2-6(10)11/h1-2H,3-4H2,(H,8,9)(H,10,11)/b2-1+
InChIKeyBNRAAGNCYPYGGZ-OWOJBTEDSA-N
MW222.04 g/mol
LogP0.14
Rot. Bonds4

About (E)-4-[(2-bromoacetyl)amino]but-2-enoic acid

(E)-4-[(2-bromoacetyl)amino]but-2-enoic acid (PubChem CID 20541445) has the molecular formula C6H8BrNO3 and a molecular weight of 222.04 g/mol. Its IUPAC name is (E)-4-[(2-bromoacetyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(2-bromoacetyl)amino]but-2-enoic acid
PubChem CID20541445
Molecular FormulaC6H8BrNO3
Molecular Weight222.04 g/mol
Exact Mass220.97
IUPAC Name(E)-4-[(2-bromoacetyl)amino]but-2-enoic acid
SMILESO=C(O)/C=C/CNC(=O)CBr
InChIInChI=1S/C6H8BrNO3/c7-4-5(9)8-3-1-2-6(10)11/h1-2H,3-4H2,(H,8,9)(H,10,11)/b2-1+
InChIKeyBNRAAGNCYPYGGZ-OWOJBTEDSA-N
XLogP0.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.04
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(dithiocarboxyamino)but-2-enoic acid
CID 173366182
4-(carbamothioylamino)but-2-enoic acid
CID 173095976
(Z)-4-(methylamino)but-2-enoic acid
CID 148708866
5-bromopent-2-enoic acid
CID 54205255
(E)-5-bromopent-2-enoic acid
CID 19912723
(E)-4-(ethylamino)but-2-enoic acid
CID 87647072
hepta-2,5-dienedioic acid
CID 74058962
4-(prop-2-enylamino)but-2-enoic acid
CID 174638295
(E)-4-(2-methoxyethoxyamino)but-2-enoic acid
CID 103261688
2-bromo-N-(iodomethyl)acetamide
CID 89129091
(E)-4-[2-(2-methylprop-2-enoxy)ethylamino]but-2-enoic acid
CID 103268614
(E)-4-(3-methylbut-2-enylamino)but-2-enoic acid
CID 106190508

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2-bromoacetyl)amino]but-2-enoic acid?
The IUPAC name of (E)-4-[(2-bromoacetyl)amino]but-2-enoic acid (CID 20541445) is (E)-4-[(2-bromoacetyl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[(2-bromoacetyl)amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[(2-bromoacetyl)amino]but-2-enoic acid is O=C(O)/C=C/CNC(=O)CBr.
What is the InChIKey of (E)-4-[(2-bromoacetyl)amino]but-2-enoic acid?
The InChIKey is BNRAAGNCYPYGGZ-OWOJBTEDSA-N. The full InChI is InChI=1S/C6H8BrNO3/c7-4-5(9)8-3-1-2-6(10)11/h1-2H,3-4H2,(H,8,9)(H,10,11)/b2-1+.
What are the key properties of (E)-4-[(2-bromoacetyl)amino]but-2-enoic acid?
(E)-4-[(2-bromoacetyl)amino]but-2-enoic acid has a molecular weight of 222.04 g/mol, XLogP of 0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2-bromoacetyl)amino]but-2-enoic acid is sourced from PubChem (CID 20541445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).