3-methyl-4-[2-(3-methylbutoxy)ethylamino]but-2-enoic acid

C12H23NO3 — CID 103246877

IUPAC3-methyl-4-[2-(3-methylbutoxy)ethylamino]but-2-enoic acid
SMILESCC(=CC(=O)O)CNCCOCCC(C)C
InChIInChI=1S/C12H23NO3/c1-10(2)4-6-16-7-5-13-9-11(3)8-12(14)15/h8,10,13H,4-7,9H2,1-3H3,(H,14,15)
InChIKeyUXFIHPSQHJCMIT-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.67
Rot. Bonds9

About 3-methyl-4-[2-(3-methylbutoxy)ethylamino]but-2-enoic acid

3-methyl-4-[2-(3-methylbutoxy)ethylamino]but-2-enoic acid (PubChem CID 103246877) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 3-methyl-4-[2-(3-methylbutoxy)ethylamino]but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-[2-(3-methylbutoxy)ethylamino]but-2-enoic acid
PubChem CID103246877
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name3-methyl-4-[2-(3-methylbutoxy)ethylamino]but-2-enoic acid
SMILESCC(=CC(=O)O)CNCCOCCC(C)C
InChIInChI=1S/C12H23NO3/c1-10(2)4-6-16-7-5-13-9-11(3)8-12(14)15/h8,10,13H,4-7,9H2,1-3H3,(H,14,15)
InChIKeyUXFIHPSQHJCMIT-UHFFFAOYSA-N
XLogP1.67
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(3-hydroxy-4-methoxybutyl)amino]-3-methylbut-2-enoic acid
CID 106248300
2-[2-(3-methylbutoxy)ethylamino]ethanol
CID 61483708
(E)-3,6-dimethylhept-2-enoic acid
CID 21291054
4-[2-(carbamoylamino)ethylamino]-3-methylbut-2-enoic acid
CID 103262424
N-ethyl-2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 155459726
acetic acid;2-[2-[2-[2-(carboxymethylamino)ethoxy]ethoxy]ethylamino]acetic acid
CID 53400535
N-ethyl-2-[2-(3-methylbutoxy)ethoxy]ethanamine
CID 62336857
3-methyl-4-(propan-2-ylamino)but-2-enoic acid
CID 103230324
(Z)-3-methyl-4-(2-prop-2-enylsulfanylethylamino)but-2-enoic acid
CID 106429888
4-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-methylbut-2-enoic acid
CID 103256112
4-(4-hydroxybutan-2-ylamino)-3-methylbut-2-enoic acid
CID 103262223
2-[2-[2-(3-methylbutoxy)ethylcarbamoylamino]ethoxy]acetic acid
CID 79463945

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-(3-methylbutoxy)ethylamino]but-2-enoic acid?
The IUPAC name of 3-methyl-4-[2-(3-methylbutoxy)ethylamino]but-2-enoic acid (CID 103246877) is 3-methyl-4-[2-(3-methylbutoxy)ethylamino]but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-[2-(3-methylbutoxy)ethylamino]but-2-enoic acid?
The canonical SMILES for 3-methyl-4-[2-(3-methylbutoxy)ethylamino]but-2-enoic acid is CC(=CC(=O)O)CNCCOCCC(C)C.
What is the InChIKey of 3-methyl-4-[2-(3-methylbutoxy)ethylamino]but-2-enoic acid?
The InChIKey is UXFIHPSQHJCMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-10(2)4-6-16-7-5-13-9-11(3)8-12(14)15/h8,10,13H,4-7,9H2,1-3H3,(H,14,15).
What are the key properties of 3-methyl-4-[2-(3-methylbutoxy)ethylamino]but-2-enoic acid?
3-methyl-4-[2-(3-methylbutoxy)ethylamino]but-2-enoic acid has a molecular weight of 229.32 g/mol, XLogP of 1.67, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-(3-methylbutoxy)ethylamino]but-2-enoic acid is sourced from PubChem (CID 103246877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).