(Z)-4-(3-aminobutan-2-yloxy)-4-oxobut-2-enoic acid

C8H13NO4 — CID 88513418

IUPAC(Z)-4-(3-aminobutan-2-yloxy)-4-oxobut-2-enoic acid
SMILESCC(N)C(C)OC(=O)/C=C\C(=O)O
InChIInChI=1S/C8H13NO4/c1-5(9)6(2)13-8(12)4-3-7(10)11/h3-6H,9H2,1-2H3,(H,10,11)/b4-3-
InChIKeyMMSLXUMPGCKDOY-ARJAWSKDSA-N
MW187.19 g/mol
LogP-0.09
Rot. Bonds4

About (Z)-4-(3-aminobutan-2-yloxy)-4-oxobut-2-enoic acid

(Z)-4-(3-aminobutan-2-yloxy)-4-oxobut-2-enoic acid (PubChem CID 88513418) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is (Z)-4-(3-aminobutan-2-yloxy)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(3-aminobutan-2-yloxy)-4-oxobut-2-enoic acid
PubChem CID88513418
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name(Z)-4-(3-aminobutan-2-yloxy)-4-oxobut-2-enoic acid
SMILESCC(N)C(C)OC(=O)/C=C\C(=O)O
InChIInChI=1S/C8H13NO4/c1-5(9)6(2)13-8(12)4-3-7(10)11/h3-6H,9H2,1-2H3,(H,10,11)/b4-3-
InChIKeyMMSLXUMPGCKDOY-ARJAWSKDSA-N
XLogP-0.09
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.09
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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Related Compounds

(E)-4-(3-methylbutan-2-yloxy)-4-oxobut-2-enoic acid
CID 88603317
3-aminobutan-2-yl hydrogen carbonate
CID 172831647
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid
CID 6446969
(E)-4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobut-2-enoic acid
CID 135380311
4-(2-hydroxypropanoyloxy)-4-oxobut-2-enoic acid
CID 154353542
4-(1-cyclopropylethoxy)-4-oxobut-2-enoic acid
CID 171145916
(E)-4-(4-ethoxy-4-oxobutan-2-yl)oxy-4-oxobut-2-enoic acid
CID 150493944
(Z)-4-oxo-4-(1,2,2-trifluoroethoxy)but-2-enoic acid
CID 174546881
4-oxo-4-(2-propan-2-yloxycarbonyloxyethoxy)but-2-enoic acid
CID 91591713
bis((Z)-but-2-enedioic acid);2-hydroxypropanoic acid
CID 172820992
(Z)-but-2-enedioic acid;2-hydroxypropanoic acid
CID 87151083
(E)-4-(4-methylhexan-2-yloxy)-4-oxobut-2-enoic acid
CID 150811634

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(3-aminobutan-2-yloxy)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(3-aminobutan-2-yloxy)-4-oxobut-2-enoic acid (CID 88513418) is (Z)-4-(3-aminobutan-2-yloxy)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(3-aminobutan-2-yloxy)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(3-aminobutan-2-yloxy)-4-oxobut-2-enoic acid is CC(N)C(C)OC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-(3-aminobutan-2-yloxy)-4-oxobut-2-enoic acid?
The InChIKey is MMSLXUMPGCKDOY-ARJAWSKDSA-N. The full InChI is InChI=1S/C8H13NO4/c1-5(9)6(2)13-8(12)4-3-7(10)11/h3-6H,9H2,1-2H3,(H,10,11)/b4-3-.
What are the key properties of (Z)-4-(3-aminobutan-2-yloxy)-4-oxobut-2-enoic acid?
(Z)-4-(3-aminobutan-2-yloxy)-4-oxobut-2-enoic acid has a molecular weight of 187.19 g/mol, XLogP of -0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(3-aminobutan-2-yloxy)-4-oxobut-2-enoic acid is sourced from PubChem (CID 88513418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).