(E)-4-(2-methoxyethoxyamino)but-2-enoic acid

C7H13NO4 — CID 103261688

IUPAC(E)-4-(2-methoxyethoxyamino)but-2-enoic acid
SMILESCOCCONC/C=C/C(=O)O
InChIInChI=1S/C7H13NO4/c1-11-5-6-12-8-4-2-3-7(9)10/h2-3,8H,4-6H2,1H3,(H,9,10)/b3-2+
InChIKeyWJNTVPHJCDYQMJ-NSCUHMNNSA-N
MW175.18 g/mol
LogP-0.21
Rot. Bonds7

About (E)-4-(2-methoxyethoxyamino)but-2-enoic acid

(E)-4-(2-methoxyethoxyamino)but-2-enoic acid (PubChem CID 103261688) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is (E)-4-(2-methoxyethoxyamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-methoxyethoxyamino)but-2-enoic acid
PubChem CID103261688
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name(E)-4-(2-methoxyethoxyamino)but-2-enoic acid
SMILESCOCCONC/C=C/C(=O)O
InChIInChI=1S/C7H13NO4/c1-11-5-6-12-8-4-2-3-7(9)10/h2-3,8H,4-6H2,1H3,(H,9,10)/b3-2+
InChIKeyWJNTVPHJCDYQMJ-NSCUHMNNSA-N
XLogP-0.21
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-(methylamino)but-2-enoic acid
CID 148708866
(E)-12-methoxydodec-2-enoic acid
CID 6473877
(Z)-but-2-enedioic acid;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanol
CID 88505451
(E)-4-(ethylamino)but-2-enoic acid
CID 87647072
(E)-4-(methoxyamino)-N-methylbut-2-enamide
CID 118033998
(E)-4-[2-(2-methylprop-2-enoxy)ethylamino]but-2-enoic acid
CID 103268614
methane;(E)-4-(2-methoxyethoxy)-4-oxobut-2-enoic acid
CID 157127007
2-methoxy-N-(2-methoxyethoxy)ethanamine
CID 82723121
(E)-4-[(2-bromoacetyl)amino]but-2-enoic acid
CID 20541445
(E)-4-[[1-(hydroxymethyl)cyclopentyl]amino]but-2-enoic acid
CID 103249222
but-2-enoic acid;2-methoxyethanamine
CID 173271509
(E)-4-(3-methylbut-2-enylamino)but-2-enoic acid
CID 106190508

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-methoxyethoxyamino)but-2-enoic acid?
The IUPAC name of (E)-4-(2-methoxyethoxyamino)but-2-enoic acid (CID 103261688) is (E)-4-(2-methoxyethoxyamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(2-methoxyethoxyamino)but-2-enoic acid?
The canonical SMILES for (E)-4-(2-methoxyethoxyamino)but-2-enoic acid is COCCONC/C=C/C(=O)O.
What is the InChIKey of (E)-4-(2-methoxyethoxyamino)but-2-enoic acid?
The InChIKey is WJNTVPHJCDYQMJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H13NO4/c1-11-5-6-12-8-4-2-3-7(9)10/h2-3,8H,4-6H2,1H3,(H,9,10)/b3-2+.
What are the key properties of (E)-4-(2-methoxyethoxyamino)but-2-enoic acid?
(E)-4-(2-methoxyethoxyamino)but-2-enoic acid has a molecular weight of 175.18 g/mol, XLogP of -0.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-methoxyethoxyamino)but-2-enoic acid is sourced from PubChem (CID 103261688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).