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

C8H11NO5 — CID 76618123

IUPAC2-[but-2-enoyl(carboxymethyl)amino]acetic acid
SMILESCC=CC(=O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C8H11NO5/c1-2-3-6(10)9(4-7(11)12)5-8(13)14/h2-3H,4-5H2,1H3,(H,11,12)(H,13,14)
InChIKeyZPVJLWHHGCKAAD-UHFFFAOYSA-N
MW201.18 g/mol
LogP-0.44
Rot. Bonds5

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

2-[but-2-enoyl(carboxymethyl)amino]acetic acid (PubChem CID 76618123) has the molecular formula C8H11NO5 and a molecular weight of 201.18 g/mol. Its IUPAC name is 2-[but-2-enoyl(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[but-2-enoyl(carboxymethyl)amino]acetic acid
PubChem CID76618123
Molecular FormulaC8H11NO5
Molecular Weight201.18 g/mol
Exact Mass201.06
IUPAC Name2-[but-2-enoyl(carboxymethyl)amino]acetic acid
SMILESCC=CC(=O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C8H11NO5/c1-2-3-6(10)9(4-7(11)12)5-8(13)14/h2-3H,4-5H2,1H3,(H,11,12)(H,13,14)
InChIKeyZPVJLWHHGCKAAD-UHFFFAOYSA-N
XLogP-0.44
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[but-2-enoyl(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[but-2-enoyl(carboxymethyl)amino]acetic acid (CID 76618123) is 2-[but-2-enoyl(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[but-2-enoyl(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[but-2-enoyl(carboxymethyl)amino]acetic acid is CC=CC(=O)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[but-2-enoyl(carboxymethyl)amino]acetic acid?
The InChIKey is ZPVJLWHHGCKAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO5/c1-2-3-6(10)9(4-7(11)12)5-8(13)14/h2-3H,4-5H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-[but-2-enoyl(carboxymethyl)amino]acetic acid?
2-[but-2-enoyl(carboxymethyl)amino]acetic acid has a molecular weight of 201.18 g/mol, XLogP of -0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[but-2-enoyl(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 76618123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).