(E)-5-methoxy-2-(methoxycarbonylamino)-5-oxopent-2-enoic acid

C8H11NO6 — CID 177497317

IUPAC(E)-5-methoxy-2-(methoxycarbonylamino)-5-oxopent-2-enoic acid
SMILESCOC(=O)C/C=C(/NC(=O)OC)C(=O)O
InChIInChI=1S/C8H11NO6/c1-14-6(10)4-3-5(7(11)12)9-8(13)15-2/h3H,4H2,1-2H3,(H,9,13)(H,11,12)/b5-3+
InChIKeyWBIJRLIEDBDXET-HWKANZROSA-N
MW217.18 g/mol
LogP-0.13
Rot. Bonds4

About (E)-5-methoxy-2-(methoxycarbonylamino)-5-oxopent-2-enoic acid

(E)-5-methoxy-2-(methoxycarbonylamino)-5-oxopent-2-enoic acid (PubChem CID 177497317) has the molecular formula C8H11NO6 and a molecular weight of 217.18 g/mol. Its IUPAC name is (E)-5-methoxy-2-(methoxycarbonylamino)-5-oxopent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-methoxy-2-(methoxycarbonylamino)-5-oxopent-2-enoic acid
PubChem CID177497317
Molecular FormulaC8H11NO6
Molecular Weight217.18 g/mol
Exact Mass217.06
IUPAC Name(E)-5-methoxy-2-(methoxycarbonylamino)-5-oxopent-2-enoic acid
SMILESCOC(=O)C/C=C(/NC(=O)OC)C(=O)O
InChIInChI=1S/C8H11NO6/c1-14-6(10)4-3-5(7(11)12)9-8(13)15-2/h3H,4H2,1-2H3,(H,9,13)(H,11,12)/b5-3+
InChIKeyWBIJRLIEDBDXET-HWKANZROSA-N
XLogP-0.13
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-3-carboxy-3-(methoxycarbonylamino)prop-2-enyl]-(hydroxymethyl)-oxophosphanium
CID 86674855
methyl 4-methoxypent-3-enoate
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dimethyl (Z)-2-methoxypent-2-enedioate
CID 5364212
CID 88705045
CID 88705045
(3-methoxy-3-oxopropylidene)tin
CID 88790044
4-chloro-2-(methoxyamino)but-2-enoic acid
CID 90898516
dimethyl 2-fluoropent-2-enedioate;4-fluoro-5-methoxy-3-methyl-5-oxopent-3-enoic acid
CID 90024029
(Z)-5-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid
CID 129050654
(E)-2-(carbamoylamino)hex-2-enoic acid
CID 87351470
ethane;3-methoxy-3-oxopropanoic acid
CID 91567189
(E)-2-(carboxyamino)but-2-enoic acid
CID 18935969
acetic acid;3-methoxy-3-oxopropanoic acid
CID 162325440

Frequently Asked Questions

What is the IUPAC name of (E)-5-methoxy-2-(methoxycarbonylamino)-5-oxopent-2-enoic acid?
The IUPAC name of (E)-5-methoxy-2-(methoxycarbonylamino)-5-oxopent-2-enoic acid (CID 177497317) is (E)-5-methoxy-2-(methoxycarbonylamino)-5-oxopent-2-enoic acid.
What is the SMILES notation for (E)-5-methoxy-2-(methoxycarbonylamino)-5-oxopent-2-enoic acid?
The canonical SMILES for (E)-5-methoxy-2-(methoxycarbonylamino)-5-oxopent-2-enoic acid is COC(=O)C/C=C(/NC(=O)OC)C(=O)O.
What is the InChIKey of (E)-5-methoxy-2-(methoxycarbonylamino)-5-oxopent-2-enoic acid?
The InChIKey is WBIJRLIEDBDXET-HWKANZROSA-N. The full InChI is InChI=1S/C8H11NO6/c1-14-6(10)4-3-5(7(11)12)9-8(13)15-2/h3H,4H2,1-2H3,(H,9,13)(H,11,12)/b5-3+.
What are the key properties of (E)-5-methoxy-2-(methoxycarbonylamino)-5-oxopent-2-enoic acid?
(E)-5-methoxy-2-(methoxycarbonylamino)-5-oxopent-2-enoic acid has a molecular weight of 217.18 g/mol, XLogP of -0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-methoxy-2-(methoxycarbonylamino)-5-oxopent-2-enoic acid is sourced from PubChem (CID 177497317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).