(E)-4-[1-methoxypropan-2-yl(methyl)amino]-4-oxobut-2-enoic acid

C9H15NO4 — CID 55028528

IUPAC(E)-4-[1-methoxypropan-2-yl(methyl)amino]-4-oxobut-2-enoic acid
SMILESCOCC(C)N(C)C(=O)/C=C/C(=O)O
InChIInChI=1S/C9H15NO4/c1-7(6-14-3)10(2)8(11)4-5-9(12)13/h4-5,7H,6H2,1-3H3,(H,12,13)/b5-4+
InChIKeySMEKVUMHQYYKME-SNAWJCMRSA-N
MW201.22 g/mol
LogP0.12
Rot. Bonds5

About (E)-4-[1-methoxypropan-2-yl(methyl)amino]-4-oxobut-2-enoic acid

(E)-4-[1-methoxypropan-2-yl(methyl)amino]-4-oxobut-2-enoic acid (PubChem CID 55028528) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is (E)-4-[1-methoxypropan-2-yl(methyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[1-methoxypropan-2-yl(methyl)amino]-4-oxobut-2-enoic acid
PubChem CID55028528
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name(E)-4-[1-methoxypropan-2-yl(methyl)amino]-4-oxobut-2-enoic acid
SMILESCOCC(C)N(C)C(=O)/C=C/C(=O)O
InChIInChI=1S/C9H15NO4/c1-7(6-14-3)10(2)8(11)4-5-9(12)13/h4-5,7H,6H2,1-3H3,(H,12,13)/b5-4+
InChIKeySMEKVUMHQYYKME-SNAWJCMRSA-N
XLogP0.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.12
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

5-[1-methoxypropan-2-yl(methyl)amino]-5-oxopentanoic acid
CID 60949459
N-(1-methoxypropan-2-yl)-N-methylcyclopropanecarboxamide
CID 60794013
(Z)-4-[di(propan-2-yl)amino]-4-oxobut-2-enoic acid
CID 139663105
(E)-4-[di(butan-2-yl)amino]-4-oxobut-2-enoic acid
CID 139663107
6-[[1-methoxypropan-2-yl(methyl)carbamoyl]amino]-6-oxohexanoic acid
CID 61452796
2,2-diethyl-4-[1-methoxypropan-2-yl(methyl)amino]-4-oxobutanoic acid
CID 60948695
4-[1-methoxypropan-2-yl(methyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 60949595
3-[4-methoxy-2-[[1-methoxypropan-2-yl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 77065366
4-chloro-N-(1-methoxypropan-2-yl)-N-methylbutanamide
CID 63307610
5-hydroxy-N-(1-methoxypropan-2-yl)-N-methylpentanamide
CID 79198964
3-chloro-N-(1-methoxypropan-2-yl)-N,2,2-trimethylpropanamide
CID 63665899
N-ethyl-1-methoxy-N-methylpropan-2-amine
CID 142890650

Frequently Asked Questions

What is the IUPAC name of (E)-4-[1-methoxypropan-2-yl(methyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[1-methoxypropan-2-yl(methyl)amino]-4-oxobut-2-enoic acid (CID 55028528) is (E)-4-[1-methoxypropan-2-yl(methyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[1-methoxypropan-2-yl(methyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[1-methoxypropan-2-yl(methyl)amino]-4-oxobut-2-enoic acid is COCC(C)N(C)C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[1-methoxypropan-2-yl(methyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is SMEKVUMHQYYKME-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H15NO4/c1-7(6-14-3)10(2)8(11)4-5-9(12)13/h4-5,7H,6H2,1-3H3,(H,12,13)/b5-4+.
What are the key properties of (E)-4-[1-methoxypropan-2-yl(methyl)amino]-4-oxobut-2-enoic acid?
(E)-4-[1-methoxypropan-2-yl(methyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 201.22 g/mol, XLogP of 0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[1-methoxypropan-2-yl(methyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 55028528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).