2-[[2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]acetic acid

C10H16N2O5 — CID 74053756

IUPAC2-[[2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]acetic acid
SMILESCCOC(=O)C=C(C)NCC(=O)NCC(=O)O
InChIInChI=1S/C10H16N2O5/c1-3-17-10(16)4-7(2)11-5-8(13)12-6-9(14)15/h4,11H,3,5-6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyZMNCZXKKBZBPHP-UHFFFAOYSA-N
MW244.25 g/mol
LogP-0.76
Rot. Bonds7

About 2-[[2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]acetic acid

2-[[2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]acetic acid (PubChem CID 74053756) has the molecular formula C10H16N2O5 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2-[[2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]acetic acid
PubChem CID74053756
Molecular FormulaC10H16N2O5
Molecular Weight244.25 g/mol
Exact Mass244.11
IUPAC Name2-[[2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]acetic acid
SMILESCCOC(=O)C=C(C)NCC(=O)NCC(=O)O
InChIInChI=1S/C10H16N2O5/c1-3-17-10(16)4-7(2)11-5-8(13)12-6-9(14)15/h4,11H,3,5-6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyZMNCZXKKBZBPHP-UHFFFAOYSA-N
XLogP-0.76
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]acetic acid with MolForge

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Related Compounds

ethyl (E)-3-[3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]propylamino]but-2-enoate
CID 5291465
ethyl 3-(2-hydroxyethylamino)but-2-enoate
CID 5235449
ethyl (E)-3-(2,2-dimethoxyethylamino)but-2-enoate
CID 11746064
2-[(3-ethoxy-3-oxopropanoyl)amino]acetic acid
CID 45482769
ethyl 3-hydroxybut-2-enoate
CID 54692957
ethyl (E)-3-(2,2-dimethylhydrazinyl)but-2-enoate
CID 10057986
(2R)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-4-(methylamino)-4-oxobutanoic acid
CID 72712280
ethyl (Z)-3-[2-[bis(2-hydroxyethyl)amino]ethylamino]but-2-enoate
CID 88725570
sodium 2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]ethanesulfonic acid
CID 20522571
ethyl (Z)-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]but-2-enoate
CID 90037294
methyl (Z)-3-[(2-ethoxycarbonyloxy-2-oxoethyl)amino]but-2-enoate
CID 10586439
2-[[2-(pentanoylamino)acetyl]amino]acetic acid
CID 43387772

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]acetic acid (CID 74053756) is 2-[[2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]acetic acid is CCOC(=O)C=C(C)NCC(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]acetic acid?
The InChIKey is ZMNCZXKKBZBPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O5/c1-3-17-10(16)4-7(2)11-5-8(13)12-6-9(14)15/h4,11H,3,5-6H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-[[2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]acetic acid?
2-[[2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]acetic acid has a molecular weight of 244.25 g/mol, XLogP of -0.76, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]acetic acid is sourced from PubChem (CID 74053756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).