2-ethyl-4-(methoxyamino)but-2-enoic acid

C7H13NO3 — CID 103254318

IUPAC2-ethyl-4-(methoxyamino)but-2-enoic acid
SMILESCCC(=CCNOC)C(=O)O
InChIInChI=1S/C7H13NO3/c1-3-6(7(9)10)4-5-8-11-2/h4,8H,3,5H2,1-2H3,(H,9,10)
InChIKeyBRGNEECAEFRXCH-UHFFFAOYSA-N
MW159.18 g/mol
LogP0.56
Rot. Bonds5

About 2-ethyl-4-(methoxyamino)but-2-enoic acid

2-ethyl-4-(methoxyamino)but-2-enoic acid (PubChem CID 103254318) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is 2-ethyl-4-(methoxyamino)but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(methoxyamino)but-2-enoic acid
PubChem CID103254318
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name2-ethyl-4-(methoxyamino)but-2-enoic acid
SMILESCCC(=CCNOC)C(=O)O
InChIInChI=1S/C7H13NO3/c1-3-6(7(9)10)4-5-8-11-2/h4,8H,3,5H2,1-2H3,(H,9,10)
InChIKeyBRGNEECAEFRXCH-UHFFFAOYSA-N
XLogP0.56
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-ethyl-4-[(1-methoxy-3-methylbutan-2-yl)amino]but-2-enoic acid
CID 103254042
(Z)-2-ethyl-4-(1-methoxypentan-2-ylamino)but-2-enoic acid
CID 103253623
2-ethyl-4-(3-methylbutan-2-ylamino)but-2-enoic acid
CID 103230423
4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylbut-2-enoic acid
CID 103261490
2-ethyl-4-[(4-hydroxycyclohexyl)methylamino]but-2-enoic acid
CID 106137074
2-ethyl-4-[(2-hydroxy-3-methylbutyl)amino]but-2-enoic acid
CID 103264267
2-ethyl-4-[2-(2-methylpropoxy)ethoxy]but-2-enoic acid
CID 106446591
(Z)-2-ethyl-4-(hexan-3-ylamino)but-2-enoic acid
CID 103248445
2-ethyl-4-(3-methoxypropylsulfanyl)but-2-enoic acid
CID 77102052
dimethyl but-2-enedioate;2-ethylbut-2-enoic acid
CID 174801636
(Z)-2-ethyl-4-(1-hydroxypentan-3-ylamino)but-2-enoic acid
CID 103267729
2-ethyl-4-(3-methoxy-3-oxopropyl)sulfanylbut-2-enoic acid
CID 77101369

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(methoxyamino)but-2-enoic acid?
The IUPAC name of 2-ethyl-4-(methoxyamino)but-2-enoic acid (CID 103254318) is 2-ethyl-4-(methoxyamino)but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-(methoxyamino)but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-(methoxyamino)but-2-enoic acid is CCC(=CCNOC)C(=O)O.
What is the InChIKey of 2-ethyl-4-(methoxyamino)but-2-enoic acid?
The InChIKey is BRGNEECAEFRXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-3-6(7(9)10)4-5-8-11-2/h4,8H,3,5H2,1-2H3,(H,9,10).
What are the key properties of 2-ethyl-4-(methoxyamino)but-2-enoic acid?
2-ethyl-4-(methoxyamino)but-2-enoic acid has a molecular weight of 159.18 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(methoxyamino)but-2-enoic acid is sourced from PubChem (CID 103254318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).