4-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-2-methylbut-2-enoic acid

C12H23NO4 — CID 77074745

IUPAC4-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-2-methylbut-2-enoic acid
SMILESCOCCN(CC=C(C)C(=O)O)C(C)COC
InChIInChI=1S/C12H23NO4/c1-10(12(14)15)5-6-13(7-8-16-3)11(2)9-17-4/h5,11H,6-9H2,1-4H3,(H,14,15)
InChIKeyPYTAENMTXVGWSS-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.00
Rot. Bonds9

About 4-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-2-methylbut-2-enoic acid

4-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-2-methylbut-2-enoic acid (PubChem CID 77074745) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 4-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-2-methylbut-2-enoic acid
PubChem CID77074745
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name4-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-2-methylbut-2-enoic acid
SMILESCOCCN(CC=C(C)C(=O)O)C(C)COC
InChIInChI=1S/C12H23NO4/c1-10(12(14)15)5-6-13(7-8-16-3)11(2)9-17-4/h5,11H,6-9H2,1-4H3,(H,14,15)
InChIKeyPYTAENMTXVGWSS-UHFFFAOYSA-N
XLogP1.00
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[butan-2-yl(2-methoxyethyl)amino]-2-methylbut-2-enoic acid
CID 77074741
4-[ethyl(propan-2-yl)amino]-2-methylbut-2-enoic acid
CID 77075954
2-[2-methoxyethyl(1-methoxypropan-2-yl)amino]acetamide
CID 61072169
methyl 2-[2-methoxyethyl(1-methoxypropan-2-yl)amino]acetate
CID 61067688
(E)-5-hydroxy-6-methoxy-2-methylhex-2-enoic acid
CID 87432109
3-[2-methoxyethyl(1-methoxypropan-2-yl)amino]propan-1-ol
CID 61067521
methyl 2-methyl-4-[propan-2-yl(propyl)amino]but-2-enoate
CID 77076189
(Z)-4-(1-methoxybutan-2-ylamino)-2-methylbut-2-enoic acid
CID 103253451
2-methyl-4-[methyl(2-methylbutyl)amino]but-2-enoic acid
CID 77074395
(Z)-4-[hydroxy(methyl)amino]-2-methylbut-2-enoic acid
CID 131276688
5-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-3-methyl-5-oxopentanoic acid
CID 62965265
2-[4-methoxybutan-2-yl(2-methoxyethyl)amino]acetic acid
CID 65067403

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-2-methylbut-2-enoic acid?
The IUPAC name of 4-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-2-methylbut-2-enoic acid (CID 77074745) is 4-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-2-methylbut-2-enoic acid?
The canonical SMILES for 4-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-2-methylbut-2-enoic acid is COCCN(CC=C(C)C(=O)O)C(C)COC.
What is the InChIKey of 4-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-2-methylbut-2-enoic acid?
The InChIKey is PYTAENMTXVGWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-10(12(14)15)5-6-13(7-8-16-3)11(2)9-17-4/h5,11H,6-9H2,1-4H3,(H,14,15).
What are the key properties of 4-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-2-methylbut-2-enoic acid?
4-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-2-methylbut-2-enoic acid has a molecular weight of 245.32 g/mol, XLogP of 1.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 77074745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).