2-aminoacetic acid;(E)-4-ethoxy-4-oxobut-2-enoic acid

C8H13NO6 — CID 5358901

IUPAC2-aminoacetic acid;(E)-4-ethoxy-4-oxobut-2-enoic acid
SMILESCCOC(=O)/C=C/C(=O)O.NCC(=O)O
InChIInChI=1S/C6H8O4.C2H5NO2/c1-2-10-6(9)4-3-5(7)8;3-1-2(4)5/h3-4H,2H2,1H3,(H,7,8);1,3H2,(H,4,5)/b4-3+;
InChIKeyOKAWOVPYUNPYAP-BJILWQEISA-N
MW219.19 g/mol
LogP-0.78
Rot. Bonds4

About 2-aminoacetic acid;(E)-4-ethoxy-4-oxobut-2-enoic acid

2-aminoacetic acid;(E)-4-ethoxy-4-oxobut-2-enoic acid (PubChem CID 5358901) has the molecular formula C8H13NO6 and a molecular weight of 219.19 g/mol. Its IUPAC name is 2-aminoacetic acid;(E)-4-ethoxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2-aminoacetic acid;(E)-4-ethoxy-4-oxobut-2-enoic acid
PubChem CID5358901
Molecular FormulaC8H13NO6
Molecular Weight219.19 g/mol
Exact Mass219.07
IUPAC Name2-aminoacetic acid;(E)-4-ethoxy-4-oxobut-2-enoic acid
SMILESCCOC(=O)/C=C/C(=O)O.NCC(=O)O
InChIInChI=1S/C6H8O4.C2H5NO2/c1-2-10-6(9)4-3-5(7)8;3-1-2(4)5/h3-4H,2H2,1H3,(H,7,8);1,3H2,(H,4,5)/b4-3+;
InChIKeyOKAWOVPYUNPYAP-BJILWQEISA-N
XLogP-0.78
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
(E)-4-ethoxy-4-oxobut-2-enoic acid;zinc
CID 6450328
CID 87309385
CID 87309385
sodium (E)-4-ethoxy-4-oxobut-2-enoic acid
CID 20838311
carbonic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid
CID 175217874
(Z)-4-ethoxy-4-oxobut-2-enoic acid;gadolinium
CID 175407847
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
(2E,4E)-6-ethoxy-6-oxohexa-2,4-dienoic acid
CID 15576075
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
(Z)-4-ethoxy-4-oxobut-2-enoic acid;hexan-1-ol
CID 87766277
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203

Frequently Asked Questions

What is the IUPAC name of 2-aminoacetic acid;(E)-4-ethoxy-4-oxobut-2-enoic acid?
The IUPAC name of 2-aminoacetic acid;(E)-4-ethoxy-4-oxobut-2-enoic acid (CID 5358901) is 2-aminoacetic acid;(E)-4-ethoxy-4-oxobut-2-enoic acid.
What is the SMILES notation for 2-aminoacetic acid;(E)-4-ethoxy-4-oxobut-2-enoic acid?
The canonical SMILES for 2-aminoacetic acid;(E)-4-ethoxy-4-oxobut-2-enoic acid is CCOC(=O)/C=C/C(=O)O.NCC(=O)O.
What is the InChIKey of 2-aminoacetic acid;(E)-4-ethoxy-4-oxobut-2-enoic acid?
The InChIKey is OKAWOVPYUNPYAP-BJILWQEISA-N. The full InChI is InChI=1S/C6H8O4.C2H5NO2/c1-2-10-6(9)4-3-5(7)8;3-1-2(4)5/h3-4H,2H2,1H3,(H,7,8);1,3H2,(H,4,5)/b4-3+;.
What are the key properties of 2-aminoacetic acid;(E)-4-ethoxy-4-oxobut-2-enoic acid?
2-aminoacetic acid;(E)-4-ethoxy-4-oxobut-2-enoic acid has a molecular weight of 219.19 g/mol, XLogP of -0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoacetic acid;(E)-4-ethoxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 5358901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).