4-[butan-2-yl(2-methoxyethyl)amino]-2-methylbut-2-enoic acid

C12H23NO3 — CID 77074741

IUPAC4-[butan-2-yl(2-methoxyethyl)amino]-2-methylbut-2-enoic acid
SMILESCCC(C)N(CC=C(C)C(=O)O)CCOC
InChIInChI=1S/C12H23NO3/c1-5-11(3)13(8-9-16-4)7-6-10(2)12(14)15/h6,11H,5,7-9H2,1-4H3,(H,14,15)
InChIKeyDJYOWYITXMTLKN-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.76
Rot. Bonds8

About 4-[butan-2-yl(2-methoxyethyl)amino]-2-methylbut-2-enoic acid

4-[butan-2-yl(2-methoxyethyl)amino]-2-methylbut-2-enoic acid (PubChem CID 77074741) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 4-[butan-2-yl(2-methoxyethyl)amino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[butan-2-yl(2-methoxyethyl)amino]-2-methylbut-2-enoic acid
PubChem CID77074741
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name4-[butan-2-yl(2-methoxyethyl)amino]-2-methylbut-2-enoic acid
SMILESCCC(C)N(CC=C(C)C(=O)O)CCOC
InChIInChI=1S/C12H23NO3/c1-5-11(3)13(8-9-16-4)7-6-10(2)12(14)15/h6,11H,5,7-9H2,1-4H3,(H,14,15)
InChIKeyDJYOWYITXMTLKN-UHFFFAOYSA-N
XLogP1.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-2-methylbut-2-enoic acid
CID 77074745
4-[ethyl(propan-2-yl)amino]-2-methylbut-2-enoic acid
CID 77075954
2-methyl-4-[methyl(2-methylbutyl)amino]but-2-enoic acid
CID 77074395
methyl 2-methyl-4-[propan-2-yl(propyl)amino]but-2-enoate
CID 77076189
4-[butan-2-yl(2-methoxyethyl)amino]-2,2-dimethylbutanoic acid
CID 65247850
(2S)-1-[butan-2-yl(2-methoxyethyl)amino]propan-2-ol
CID 103935046
6-[butan-2-yl(2-methoxyethyl)amino]hexan-3-one
CID 106801251
(Z)-4-(1-methoxybutan-2-ylamino)-2-methylbut-2-enoic acid
CID 103253451
5-butan-2-yloxy-2-methylpent-2-enoic acid
CID 57236242
(Z)-4-[hydroxy(methyl)amino]-2-methylbut-2-enoic acid
CID 131276688
2-[4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenyl]acetic acid
CID 105345880
ethyl 2-amino-4-[butan-2-yl(2-methoxyethyl)amino]butanoate
CID 63055186

Frequently Asked Questions

What is the IUPAC name of 4-[butan-2-yl(2-methoxyethyl)amino]-2-methylbut-2-enoic acid?
The IUPAC name of 4-[butan-2-yl(2-methoxyethyl)amino]-2-methylbut-2-enoic acid (CID 77074741) is 4-[butan-2-yl(2-methoxyethyl)amino]-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-[butan-2-yl(2-methoxyethyl)amino]-2-methylbut-2-enoic acid?
The canonical SMILES for 4-[butan-2-yl(2-methoxyethyl)amino]-2-methylbut-2-enoic acid is CCC(C)N(CC=C(C)C(=O)O)CCOC.
What is the InChIKey of 4-[butan-2-yl(2-methoxyethyl)amino]-2-methylbut-2-enoic acid?
The InChIKey is DJYOWYITXMTLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-5-11(3)13(8-9-16-4)7-6-10(2)12(14)15/h6,11H,5,7-9H2,1-4H3,(H,14,15).
What are the key properties of 4-[butan-2-yl(2-methoxyethyl)amino]-2-methylbut-2-enoic acid?
4-[butan-2-yl(2-methoxyethyl)amino]-2-methylbut-2-enoic acid has a molecular weight of 229.32 g/mol, XLogP of 1.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butan-2-yl(2-methoxyethyl)amino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 77074741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).