2-[[[(E)-3-bromoprop-2-enoyl]-(carboxymethyl)amino]-[(E)-but-2-enoyl]amino]acetic acid

C11H13BrN2O6 — CID 167628058

IUPAC2-[[[(E)-3-bromoprop-2-enoyl]-(carboxymethyl)amino]-[(E)-but-2-enoyl]amino]acetic acid
SMILESC/C=C/C(=O)N(CC(=O)O)N(CC(=O)O)C(=O)/C=C/Br
InChIInChI=1S/C11H13BrN2O6/c1-2-3-8(15)13(6-10(17)18)14(7-11(19)20)9(16)4-5-12/h2-5H,6-7H2,1H3,(H,17,18)(H,19,20)/b3-2+,5-4+
InChIKeyNJVXEYCBZMKZEA-MQQKCMAXSA-N
MW349.14 g/mol
LogP0.21
Rot. Bonds6

About 2-[[[(E)-3-bromoprop-2-enoyl]-(carboxymethyl)amino]-[(E)-but-2-enoyl]amino]acetic acid

2-[[[(E)-3-bromoprop-2-enoyl]-(carboxymethyl)amino]-[(E)-but-2-enoyl]amino]acetic acid (PubChem CID 167628058) has the molecular formula C11H13BrN2O6 and a molecular weight of 349.14 g/mol. Its IUPAC name is 2-[[[(E)-3-bromoprop-2-enoyl]-(carboxymethyl)amino]-[(E)-but-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[[(E)-3-bromoprop-2-enoyl]-(carboxymethyl)amino]-[(E)-but-2-enoyl]amino]acetic acid
PubChem CID167628058
Molecular FormulaC11H13BrN2O6
Molecular Weight349.14 g/mol
Exact Mass348.00
IUPAC Name2-[[[(E)-3-bromoprop-2-enoyl]-(carboxymethyl)amino]-[(E)-but-2-enoyl]amino]acetic acid
SMILESC/C=C/C(=O)N(CC(=O)O)N(CC(=O)O)C(=O)/C=C/Br
InChIInChI=1S/C11H13BrN2O6/c1-2-3-8(15)13(6-10(17)18)14(7-11(19)20)9(16)4-5-12/h2-5H,6-7H2,1H3,(H,17,18)(H,19,20)/b3-2+,5-4+
InChIKeyNJVXEYCBZMKZEA-MQQKCMAXSA-N
XLogP0.21
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.14
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(E)-3-bromoprop-2-enoyl]-(carboxymethyl)amino]-[(E)-but-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[[[(E)-3-bromoprop-2-enoyl]-(carboxymethyl)amino]-[(E)-but-2-enoyl]amino]acetic acid (CID 167628058) is 2-[[[(E)-3-bromoprop-2-enoyl]-(carboxymethyl)amino]-[(E)-but-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[[(E)-3-bromoprop-2-enoyl]-(carboxymethyl)amino]-[(E)-but-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[[(E)-3-bromoprop-2-enoyl]-(carboxymethyl)amino]-[(E)-but-2-enoyl]amino]acetic acid is C/C=C/C(=O)N(CC(=O)O)N(CC(=O)O)C(=O)/C=C/Br.
What is the InChIKey of 2-[[[(E)-3-bromoprop-2-enoyl]-(carboxymethyl)amino]-[(E)-but-2-enoyl]amino]acetic acid?
The InChIKey is NJVXEYCBZMKZEA-MQQKCMAXSA-N. The full InChI is InChI=1S/C11H13BrN2O6/c1-2-3-8(15)13(6-10(17)18)14(7-11(19)20)9(16)4-5-12/h2-5H,6-7H2,1H3,(H,17,18)(H,19,20)/b3-2+,5-4+.
What are the key properties of 2-[[[(E)-3-bromoprop-2-enoyl]-(carboxymethyl)amino]-[(E)-but-2-enoyl]amino]acetic acid?
2-[[[(E)-3-bromoprop-2-enoyl]-(carboxymethyl)amino]-[(E)-but-2-enoyl]amino]acetic acid has a molecular weight of 349.14 g/mol, XLogP of 0.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(E)-3-bromoprop-2-enoyl]-(carboxymethyl)amino]-[(E)-but-2-enoyl]amino]acetic acid is sourced from PubChem (CID 167628058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).