(E)-4-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid

C12H19NO5 — CID 87337299

IUPAC(E)-4-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid
SMILESCCN(CC)C(=O)[C@H](C)OC(=O)/C(C)=C/C(=O)O
InChIInChI=1S/C12H19NO5/c1-5-13(6-2)11(16)9(4)18-12(17)8(3)7-10(14)15/h7,9H,5-6H2,1-4H3,(H,14,15)/b8-7+/t9-/m0/s1
InChIKeyXBXQHMFSNRCXJT-FLOXNTQESA-N
MW257.29 g/mol
LogP0.82
Rot. Bonds6

About (E)-4-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid

(E)-4-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid (PubChem CID 87337299) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is (E)-4-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid
PubChem CID87337299
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name(E)-4-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid
SMILESCCN(CC)C(=O)[C@H](C)OC(=O)/C(C)=C/C(=O)O
InChIInChI=1S/C12H19NO5/c1-5-13(6-2)11(16)9(4)18-12(17)8(3)7-10(14)15/h7,9H,5-6H2,1-4H3,(H,14,15)/b8-7+/t9-/m0/s1
InChIKeyXBXQHMFSNRCXJT-FLOXNTQESA-N
XLogP0.82
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-4-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enoic acid
CID 139788321
(E)-3-methyl-4-oxo-4-pentan-3-yloxybut-2-enoic acid
CID 139892068
(Z)-3-methyl-4-oxo-4-(1-oxo-1-trimethylsilyloxypropan-2-yl)oxybut-2-enoic acid
CID 174480763
3-methyl-4-octan-4-yloxy-4-oxobut-2-enoic acid
CID 173398846
[1-(dipropylamino)-1-oxopropan-2-yl] acetate
CID 143294718
(Z)-3-methyl-4-(2-methylprop-2-enoxy)-4-oxobut-2-enoic acid
CID 139788326
(E)-3-methyl-4-oxo-4-pentoxybut-2-enoic acid
CID 21411329
(Z)-4-[1-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-1-oxohex-4-en-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid
CID 88661262
4-(1,1-diethoxyethoxy)-3-methyl-4-oxobut-2-enoic acid
CID 90736965
ethyl 3-methyl-2-[(Z)-2-methylbut-2-enoyl]oxybutanoate
CID 173476310
4-icosoxy-3-methyl-4-oxobut-2-enoic acid
CID 54033300
(2S)-N,N-diethyl-2-methylbutanamide
CID 158106259

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid (CID 87337299) is (E)-4-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid is CCN(CC)C(=O)[C@H](C)OC(=O)/C(C)=C/C(=O)O.
What is the InChIKey of (E)-4-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid?
The InChIKey is XBXQHMFSNRCXJT-FLOXNTQESA-N. The full InChI is InChI=1S/C12H19NO5/c1-5-13(6-2)11(16)9(4)18-12(17)8(3)7-10(14)15/h7,9H,5-6H2,1-4H3,(H,14,15)/b8-7+/t9-/m0/s1.
What are the key properties of (E)-4-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid?
(E)-4-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid has a molecular weight of 257.29 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 87337299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).