(E)-4-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4-oxobut-2-enoic acid

C8H11NO5S — CID 6998313

IUPAC(E)-4-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C8H11NO5S/c10-7(1-2-8(11)12)9-6-3-4-15(13,14)5-6/h1-2,6H,3-5H2,(H,9,10)(H,11,12)/b2-1+/t6-/m0/s1
InChIKeyVOYVSADGIRQSIM-IPWVHJGXSA-N
MW233.24 g/mol
LogP-1.07
Rot. Bonds3

About (E)-4-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4-oxobut-2-enoic acid

(E)-4-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 6998313) has the molecular formula C8H11NO5S and a molecular weight of 233.24 g/mol. Its IUPAC name is (E)-4-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4-oxobut-2-enoic acid
PubChem CID6998313
Molecular FormulaC8H11NO5S
Molecular Weight233.24 g/mol
Exact Mass233.04
IUPAC Name(E)-4-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C8H11NO5S/c10-7(1-2-8(11)12)9-6-3-4-15(13,14)5-6/h1-2,6H,3-5H2,(H,9,10)(H,11,12)/b2-1+/t6-/m0/s1
InChIKeyVOYVSADGIRQSIM-IPWVHJGXSA-N
XLogP-1.07
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 5-1.07
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 (E)-4-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4-oxobut-2-enoic acid (CID 6998313) is (E)-4-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (E)-4-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is VOYVSADGIRQSIM-IPWVHJGXSA-N. The full InChI is InChI=1S/C8H11NO5S/c10-7(1-2-8(11)12)9-6-3-4-15(13,14)5-6/h1-2,6H,3-5H2,(H,9,10)(H,11,12)/b2-1+/t6-/m0/s1.
What are the key properties of (E)-4-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 233.24 g/mol, XLogP of -1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 6998313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).