4-O-[(2R)-1-amino-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate

C9H13NO5 — CID 7851687

IUPAC4-O-[(2R)-1-amino-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)O[C@H](C)C(N)=O
InChIInChI=1S/C9H13NO5/c1-3-14-7(11)4-5-8(12)15-6(2)9(10)13/h4-6H,3H2,1-2H3,(H2,10,13)/b5-4+/t6-/m1/s1
InChIKeyJABFIJGLZUYHKP-BMMSZFGTSA-N
MW215.20 g/mol
LogP-0.48
Rot. Bonds5

About 4-O-[(2R)-1-amino-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate

4-O-[(2R)-1-amino-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate (PubChem CID 7851687) has the molecular formula C9H13NO5 and a molecular weight of 215.20 g/mol. Its IUPAC name is 4-O-[(2R)-1-amino-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(2R)-1-amino-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
PubChem CID7851687
Molecular FormulaC9H13NO5
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Name4-O-[(2R)-1-amino-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)O[C@H](C)C(N)=O
InChIInChI=1S/C9H13NO5/c1-3-14-7(11)4-5-8(12)15-6(2)9(10)13/h4-6H,3H2,1-2H3,(H2,10,13)/b5-4+/t6-/m1/s1
InChIKeyJABFIJGLZUYHKP-BMMSZFGTSA-N
XLogP-0.48
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-O-[(2R)-1-amino-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate with MolForge

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Related Compounds

(E)-4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobut-2-enoic acid
CID 135380311
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
2-bromopropane;diethyl but-2-enedioate
CID 158645585
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
4-O-but-3-en-2-yl 1-O-ethyl (Z)-but-2-enedioate
CID 141238011
1-O-ethyl 4-O-(1-methoxypropan-2-yl) (E)-but-2-enedioate
CID 102022486
1-O-ethyl 4-O-octan-2-yl (E)-but-2-enedioate
CID 91713024
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxycarbonyl 1-O-ethyl (Z)-but-2-enedioate
CID 175217873
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
1-O-ethyl 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate
CID 46179455
bis(4-ethoxy-4-oxobutan-2-yl) (E)-but-2-enedioate
CID 162441217

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2R)-1-amino-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[(2R)-1-amino-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate (CID 7851687) is 4-O-[(2R)-1-amino-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[(2R)-1-amino-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[(2R)-1-amino-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)O[C@H](C)C(N)=O.
What is the InChIKey of 4-O-[(2R)-1-amino-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate?
The InChIKey is JABFIJGLZUYHKP-BMMSZFGTSA-N. The full InChI is InChI=1S/C9H13NO5/c1-3-14-7(11)4-5-8(12)15-6(2)9(10)13/h4-6H,3H2,1-2H3,(H2,10,13)/b5-4+/t6-/m1/s1.
What are the key properties of 4-O-[(2R)-1-amino-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate?
4-O-[(2R)-1-amino-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate has a molecular weight of 215.20 g/mol, XLogP of -0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(2R)-1-amino-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate is sourced from PubChem (CID 7851687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).