2-ethyl-4-[(1-methoxy-3-methylbutan-2-yl)amino]but-2-enoic acid

C12H23NO3 — CID 103254042

IUPAC2-ethyl-4-[(1-methoxy-3-methylbutan-2-yl)amino]but-2-enoic acid
SMILESCCC(=CCNC(COC)C(C)C)C(=O)O
InChIInChI=1S/C12H23NO3/c1-5-10(12(14)15)6-7-13-11(8-16-4)9(2)3/h6,9,11,13H,5,7-8H2,1-4H3,(H,14,15)
InChIKeyXFGYHWHBWDFNCQ-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.67
Rot. Bonds8

About 2-ethyl-4-[(1-methoxy-3-methylbutan-2-yl)amino]but-2-enoic acid

2-ethyl-4-[(1-methoxy-3-methylbutan-2-yl)amino]but-2-enoic acid (PubChem CID 103254042) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 2-ethyl-4-[(1-methoxy-3-methylbutan-2-yl)amino]but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-[(1-methoxy-3-methylbutan-2-yl)amino]but-2-enoic acid
PubChem CID103254042
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name2-ethyl-4-[(1-methoxy-3-methylbutan-2-yl)amino]but-2-enoic acid
SMILESCCC(=CCNC(COC)C(C)C)C(=O)O
InChIInChI=1S/C12H23NO3/c1-5-10(12(14)15)6-7-13-11(8-16-4)9(2)3/h6,9,11,13H,5,7-8H2,1-4H3,(H,14,15)
InChIKeyXFGYHWHBWDFNCQ-UHFFFAOYSA-N
XLogP1.67
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-ethyl-4-[(1-methoxy-3-methylbutan-2-yl)amino]but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
methyl (Z)-2-ethyl-4-(2-methylpentan-3-ylamino)but-2-enoate
CID 103244160
(Z)-2-ethyl-4-(hexan-3-ylamino)but-2-enoic acid
CID 103248445
2-ethyl-4-(methoxyamino)but-2-enoic acid
CID 103254318
(Z)-2-ethyl-4-(1-hydroxypentan-3-ylamino)but-2-enoic acid
CID 103267729
2-ethyl-4-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]but-2-enoic acid
CID 103262485
2-hydroxy-3-[(1-methoxy-3-methylbutan-2-yl)amino]-2-methylpropanoic acid
CID 104644611
2-ethyl-4-[(2-hydroxy-3-methylbutyl)amino]but-2-enoic acid
CID 103264267
methyl 2-bromo-3-[(1-methoxy-3-methylbutan-2-yl)amino]propanoate
CID 103254031
4-(1-cyclohexylethylamino)-2-ethylbut-2-enoic acid
CID 103249952
(Z)-4-(1-methoxybutan-2-ylamino)-2-methylbut-2-enoic acid
CID 103253451

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[(1-methoxy-3-methylbutan-2-yl)amino]but-2-enoic acid?
The IUPAC name of 2-ethyl-4-[(1-methoxy-3-methylbutan-2-yl)amino]but-2-enoic acid (CID 103254042) is 2-ethyl-4-[(1-methoxy-3-methylbutan-2-yl)amino]but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-[(1-methoxy-3-methylbutan-2-yl)amino]but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-[(1-methoxy-3-methylbutan-2-yl)amino]but-2-enoic acid is CCC(=CCNC(COC)C(C)C)C(=O)O.
What is the InChIKey of 2-ethyl-4-[(1-methoxy-3-methylbutan-2-yl)amino]but-2-enoic acid?
The InChIKey is XFGYHWHBWDFNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-5-10(12(14)15)6-7-13-11(8-16-4)9(2)3/h6,9,11,13H,5,7-8H2,1-4H3,(H,14,15).
What are the key properties of 2-ethyl-4-[(1-methoxy-3-methylbutan-2-yl)amino]but-2-enoic acid?
2-ethyl-4-[(1-methoxy-3-methylbutan-2-yl)amino]but-2-enoic acid has a molecular weight of 229.32 g/mol, XLogP of 1.67, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(1-methoxy-3-methylbutan-2-yl)amino]but-2-enoic acid is sourced from PubChem (CID 103254042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).