(Z)-4-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)amino]-4-oxobut-2-enoic acid

C11H17NO5 — CID 54611775

IUPAC(Z)-4-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)amino]-4-oxobut-2-enoic acid
SMILESCCOC(=O)C(NC(=O)/C=C\C(=O)O)C(C)C
InChIInChI=1S/C11H17NO5/c1-4-17-11(16)10(7(2)3)12-8(13)5-6-9(14)15/h5-7,10H,4H2,1-3H3,(H,12,13)(H,14,15)/b6-5-
InChIKeyCDHPRRTYZDAJPE-WAYWQWQTSA-N
MW243.26 g/mol
LogP0.33
Rot. Bonds6

About (Z)-4-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)amino]-4-oxobut-2-enoic acid

(Z)-4-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 54611775) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is (Z)-4-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)amino]-4-oxobut-2-enoic acid
PubChem CID54611775
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name(Z)-4-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)amino]-4-oxobut-2-enoic acid
SMILESCCOC(=O)C(NC(=O)/C=C\C(=O)O)C(C)C
InChIInChI=1S/C11H17NO5/c1-4-17-11(16)10(7(2)3)12-8(13)5-6-9(14)15/h5-7,10H,4H2,1-3H3,(H,12,13)(H,14,15)/b6-5-
InChIKeyCDHPRRTYZDAJPE-WAYWQWQTSA-N
XLogP0.33
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)amino]-4-oxobut-2-enoic acid (CID 54611775) is (Z)-4-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)amino]-4-oxobut-2-enoic acid is CCOC(=O)C(NC(=O)/C=C\C(=O)O)C(C)C.
What is the InChIKey of (Z)-4-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is CDHPRRTYZDAJPE-WAYWQWQTSA-N. The full InChI is InChI=1S/C11H17NO5/c1-4-17-11(16)10(7(2)3)12-8(13)5-6-9(14)15/h5-7,10H,4H2,1-3H3,(H,12,13)(H,14,15)/b6-5-.
What are the key properties of (Z)-4-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)amino]-4-oxobut-2-enoic acid?
(Z)-4-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 243.26 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54611775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).