2-[[(E)-but-2-enoyl]-ethylamino]acetic acid

C8H13NO3 — CID 61021603

IUPAC2-[[(E)-but-2-enoyl]-ethylamino]acetic acid
SMILESC/C=C/C(=O)N(CC)CC(=O)O
InChIInChI=1S/C8H13NO3/c1-3-5-7(10)9(4-2)6-8(11)12/h3,5H,4,6H2,1-2H3,(H,11,12)/b5-3+
InChIKeyUAJJRFSVHWSGBY-HWKANZROSA-N
MW171.20 g/mol
LogP0.50
Rot. Bonds4

About 2-[[(E)-but-2-enoyl]-ethylamino]acetic acid

2-[[(E)-but-2-enoyl]-ethylamino]acetic acid (PubChem CID 61021603) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-[[(E)-but-2-enoyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-but-2-enoyl]-ethylamino]acetic acid
PubChem CID61021603
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name2-[[(E)-but-2-enoyl]-ethylamino]acetic acid
SMILESC/C=C/C(=O)N(CC)CC(=O)O
InChIInChI=1S/C8H13NO3/c1-3-5-7(10)9(4-2)6-8(11)12/h3,5H,4,6H2,1-2H3,(H,11,12)/b5-3+
InChIKeyUAJJRFSVHWSGBY-HWKANZROSA-N
XLogP0.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[[(E)-but-2-enoyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[(E)-but-2-enoyl]-ethylamino]acetic acid (CID 61021603) is 2-[[(E)-but-2-enoyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[(E)-but-2-enoyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[(E)-but-2-enoyl]-ethylamino]acetic acid is C/C=C/C(=O)N(CC)CC(=O)O.
What is the InChIKey of 2-[[(E)-but-2-enoyl]-ethylamino]acetic acid?
The InChIKey is UAJJRFSVHWSGBY-HWKANZROSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-5-7(10)9(4-2)6-8(11)12/h3,5H,4,6H2,1-2H3,(H,11,12)/b5-3+.
What are the key properties of 2-[[(E)-but-2-enoyl]-ethylamino]acetic acid?
2-[[(E)-but-2-enoyl]-ethylamino]acetic acid has a molecular weight of 171.20 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-but-2-enoyl]-ethylamino]acetic acid is sourced from PubChem (CID 61021603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).