4-[2-methoxyethyl(propan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

C12H21NO4 — CID 82948546

IUPAC4-[2-methoxyethyl(propan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCOCCN(C(=O)C(C)=C(C)C(=O)O)C(C)C
InChIInChI=1S/C12H21NO4/c1-8(2)13(6-7-17-5)11(14)9(3)10(4)12(15)16/h8H,6-7H2,1-5H3,(H,15,16)
InChIKeyAMOBLUNLNFJFGD-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.29
Rot. Bonds6

About 4-[2-methoxyethyl(propan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[2-methoxyethyl(propan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 82948546) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 4-[2-methoxyethyl(propan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[2-methoxyethyl(propan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID82948546
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name4-[2-methoxyethyl(propan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCOCCN(C(=O)C(C)=C(C)C(=O)O)C(C)C
InChIInChI=1S/C12H21NO4/c1-8(2)13(6-7-17-5)11(14)9(3)10(4)12(15)16/h8H,6-7H2,1-5H3,(H,15,16)
InChIKeyAMOBLUNLNFJFGD-UHFFFAOYSA-N
XLogP1.29
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.29
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

N-(2-methoxyethyl)-N-propan-2-ylcarbamoyl chloride
CID 82966552
N-(2-methoxyethyl)-3-oxo-N-propan-2-ylbutanamide
CID 82948688
4-[3-methoxypropyl(methyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991887
(2R)-2-amino-N-(2-methoxyethyl)-3-methyl-N-propan-2-ylbutanamide
CID 82948774
(2S)-2-amino-N-(2-methoxyethyl)-3-methyl-N-propan-2-ylbutanamide
CID 82948115
4-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992822
3-hydroxy-2-[[2-methoxyethyl(propan-2-yl)carbamoyl]amino]propanoic acid
CID 82951243
(2R)-2-amino-N-(2-methoxyethyl)-N-propan-2-ylbutanamide
CID 82949069
2-[[2-methoxyethyl(propan-2-yl)carbamoyl]-methylamino]butanoic acid
CID 82951996
2-methoxyethyl(propan-2-yl)carbamodithioic acid
CID 87357672
4-amino-N-(2-methoxyethyl)-3-methyl-N-propan-2-ylbutanamide
CID 82948012
2-[[2-[[2-methoxyethyl(propan-2-yl)carbamoyl]amino]acetyl]amino]acetic acid
CID 82951795

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxyethyl(propan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[2-methoxyethyl(propan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 82948546) is 4-[2-methoxyethyl(propan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[2-methoxyethyl(propan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[2-methoxyethyl(propan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is COCCN(C(=O)C(C)=C(C)C(=O)O)C(C)C.
What is the InChIKey of 4-[2-methoxyethyl(propan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is AMOBLUNLNFJFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-8(2)13(6-7-17-5)11(14)9(3)10(4)12(15)16/h8H,6-7H2,1-5H3,(H,15,16).
What are the key properties of 4-[2-methoxyethyl(propan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[2-methoxyethyl(propan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 243.30 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxyethyl(propan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 82948546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).