4-oxo-4-[[(3S)-2-oxooxolan-3-yl]amino]but-2-enoic acid

C8H9NO5 — CID 91335090

IUPAC4-oxo-4-[[(3S)-2-oxooxolan-3-yl]amino]but-2-enoic acid
SMILESO=C(O)C=CC(=O)N[C@H]1CCOC1=O
InChIInChI=1S/C8H9NO5/c10-6(1-2-7(11)12)9-5-3-4-14-8(5)13/h1-2,5H,3-4H2,(H,9,10)(H,11,12)/t5-/m0/s1
InChIKeyWFQDSMLYZCUIEB-YFKPBYRVSA-N
MW199.16 g/mol
LogP-0.94
Rot. Bonds3

About 4-oxo-4-[[(3S)-2-oxooxolan-3-yl]amino]but-2-enoic acid

4-oxo-4-[[(3S)-2-oxooxolan-3-yl]amino]but-2-enoic acid (PubChem CID 91335090) has the molecular formula C8H9NO5 and a molecular weight of 199.16 g/mol. Its IUPAC name is 4-oxo-4-[[(3S)-2-oxooxolan-3-yl]amino]but-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-[[(3S)-2-oxooxolan-3-yl]amino]but-2-enoic acid
PubChem CID91335090
Molecular FormulaC8H9NO5
Molecular Weight199.16 g/mol
Exact Mass199.05
IUPAC Name4-oxo-4-[[(3S)-2-oxooxolan-3-yl]amino]but-2-enoic acid
SMILESO=C(O)C=CC(=O)N[C@H]1CCOC1=O
InChIInChI=1S/C8H9NO5/c10-6(1-2-7(11)12)9-5-3-4-14-8(5)13/h1-2,5H,3-4H2,(H,9,10)(H,11,12)/t5-/m0/s1
InChIKeyWFQDSMLYZCUIEB-YFKPBYRVSA-N
XLogP-0.94
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.16
LogP ≤ 5-0.94
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 4-oxo-4-[[(3S)-2-oxooxolan-3-yl]amino]but-2-enoic acid?
The IUPAC name of 4-oxo-4-[[(3S)-2-oxooxolan-3-yl]amino]but-2-enoic acid (CID 91335090) is 4-oxo-4-[[(3S)-2-oxooxolan-3-yl]amino]but-2-enoic acid.
What is the SMILES notation for 4-oxo-4-[[(3S)-2-oxooxolan-3-yl]amino]but-2-enoic acid?
The canonical SMILES for 4-oxo-4-[[(3S)-2-oxooxolan-3-yl]amino]but-2-enoic acid is O=C(O)C=CC(=O)N[C@H]1CCOC1=O.
What is the InChIKey of 4-oxo-4-[[(3S)-2-oxooxolan-3-yl]amino]but-2-enoic acid?
The InChIKey is WFQDSMLYZCUIEB-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H9NO5/c10-6(1-2-7(11)12)9-5-3-4-14-8(5)13/h1-2,5H,3-4H2,(H,9,10)(H,11,12)/t5-/m0/s1.
What are the key properties of 4-oxo-4-[[(3S)-2-oxooxolan-3-yl]amino]but-2-enoic acid?
4-oxo-4-[[(3S)-2-oxooxolan-3-yl]amino]but-2-enoic acid has a molecular weight of 199.16 g/mol, XLogP of -0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[[(3S)-2-oxooxolan-3-yl]amino]but-2-enoic acid is sourced from PubChem (CID 91335090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).