2-[[(E)-4-(2-methoxyethylamino)-4-oxobut-2-enoyl]amino]acetic acid

C9H14N2O5 — CID 100926423

IUPAC2-[[(E)-4-(2-methoxyethylamino)-4-oxobut-2-enoyl]amino]acetic acid
SMILESCOCCNC(=O)/C=C/C(=O)NCC(=O)O
InChIInChI=1S/C9H14N2O5/c1-16-5-4-10-7(12)2-3-8(13)11-6-9(14)15/h2-3H,4-6H2,1H3,(H,10,12)(H,11,13)(H,14,15)/b3-2+
InChIKeyQFDMCLNSSWLKTH-NSCUHMNNSA-N
MW230.22 g/mol
LogP-1.49
Rot. Bonds7

About 2-[[(E)-4-(2-methoxyethylamino)-4-oxobut-2-enoyl]amino]acetic acid

2-[[(E)-4-(2-methoxyethylamino)-4-oxobut-2-enoyl]amino]acetic acid (PubChem CID 100926423) has the molecular formula C9H14N2O5 and a molecular weight of 230.22 g/mol. Its IUPAC name is 2-[[(E)-4-(2-methoxyethylamino)-4-oxobut-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-4-(2-methoxyethylamino)-4-oxobut-2-enoyl]amino]acetic acid
PubChem CID100926423
Molecular FormulaC9H14N2O5
Molecular Weight230.22 g/mol
Exact Mass230.09
IUPAC Name2-[[(E)-4-(2-methoxyethylamino)-4-oxobut-2-enoyl]amino]acetic acid
SMILESCOCCNC(=O)/C=C/C(=O)NCC(=O)O
InChIInChI=1S/C9H14N2O5/c1-16-5-4-10-7(12)2-3-8(13)11-6-9(14)15/h2-3H,4-6H2,1H3,(H,10,12)(H,11,13)(H,14,15)/b3-2+
InChIKeyQFDMCLNSSWLKTH-NSCUHMNNSA-N
XLogP-1.49
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 5-1.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-2-oxoacetamide
CID 21031057
4-[2-[2-methoxyethyl(methyl)amino]ethylamino]-4-oxobut-2-enoic acid
CID 76950647
N,N'-bis(2-methoxyethyl)hexanediamide
CID 2933923
4-(2-methoxyethylamino)-2-methyl-4-oxobut-2-enoyl chloride
CID 174059484
(E)-4-oxo-4-(2-propan-2-yloxyethylamino)but-2-enoic acid
CID 104759078
(2E,4E)-N-(3-methoxypropyl)hexa-2,4-dienamide
CID 110839216
(E)-3-(4-acetamidophenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 51339871
N-(2-methoxyethyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 2927461
(Z)-4-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid
CID 11107943
2-(oxaldehydoylamino)acetic acid
CID 18960539
2-hydroxy-N-(2-methoxyethyl)acetamide
CID 19987818
(E)-N-(2-ethoxyethyl)-4-oxohex-2-enamide
CID 174204849

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-4-(2-methoxyethylamino)-4-oxobut-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[[(E)-4-(2-methoxyethylamino)-4-oxobut-2-enoyl]amino]acetic acid (CID 100926423) is 2-[[(E)-4-(2-methoxyethylamino)-4-oxobut-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(E)-4-(2-methoxyethylamino)-4-oxobut-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[(E)-4-(2-methoxyethylamino)-4-oxobut-2-enoyl]amino]acetic acid is COCCNC(=O)/C=C/C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(E)-4-(2-methoxyethylamino)-4-oxobut-2-enoyl]amino]acetic acid?
The InChIKey is QFDMCLNSSWLKTH-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H14N2O5/c1-16-5-4-10-7(12)2-3-8(13)11-6-9(14)15/h2-3H,4-6H2,1H3,(H,10,12)(H,11,13)(H,14,15)/b3-2+.
What are the key properties of 2-[[(E)-4-(2-methoxyethylamino)-4-oxobut-2-enoyl]amino]acetic acid?
2-[[(E)-4-(2-methoxyethylamino)-4-oxobut-2-enoyl]amino]acetic acid has a molecular weight of 230.22 g/mol, XLogP of -1.49, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-4-(2-methoxyethylamino)-4-oxobut-2-enoyl]amino]acetic acid is sourced from PubChem (CID 100926423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).