3-(oxaloamino)but-2-enoic acid

C6H7NO5 — CID 131861942

IUPAC3-(oxaloamino)but-2-enoic acid
SMILESCC(=CC(=O)O)NC(=O)C(=O)O
InChIInChI=1S/C6H7NO5/c1-3(2-4(8)9)7-5(10)6(11)12/h2H,1H3,(H,7,10)(H,8,9)(H,11,12)
InChIKeyKRYOBIOCFKBMNT-UHFFFAOYSA-N
MW173.12 g/mol
LogP-0.82
Rot. Bonds2

About 3-(oxaloamino)but-2-enoic acid

3-(oxaloamino)but-2-enoic acid (PubChem CID 131861942) has the molecular formula C6H7NO5 and a molecular weight of 173.12 g/mol. Its IUPAC name is 3-(oxaloamino)but-2-enoic acid.

Molecular Properties

Compound Name3-(oxaloamino)but-2-enoic acid
PubChem CID131861942
Molecular FormulaC6H7NO5
Molecular Weight173.12 g/mol
Exact Mass173.03
IUPAC Name3-(oxaloamino)but-2-enoic acid
SMILESCC(=CC(=O)O)NC(=O)C(=O)O
InChIInChI=1S/C6H7NO5/c1-3(2-4(8)9)7-5(10)6(11)12/h2H,1H3,(H,7,10)(H,8,9)(H,11,12)
InChIKeyKRYOBIOCFKBMNT-UHFFFAOYSA-N
XLogP-0.82
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.12
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-methylprop-2-enoylamino)but-2-enoic acid
CID 88902776
bis((E)-2-methylbut-2-enedioic acid);zirconium
CID 146019810
3-methylbut-2-enoic acid;propan-2-one
CID 174970520
azane;3-methylbut-2-enoic acid
CID 21422194
strontium;hydride;(E)-2-methylbut-2-enedioic acid
CID 173151439
calcium;hydride;3-methylbut-2-enoic acid
CID 175564859
ethene;3-methylbut-2-enoic acid
CID 157400085
but-2-enedioic acid;2-methylbut-2-enedioic acid
CID 173069076
2-methylbut-2-enoic acid;3-methylbut-2-enoic acid
CID 158806773
dihydroxy(oxo)phosphanium;3-methylbut-2-enoic acid
CID 175383399
(E)-3-anilinobut-2-enoic acid
CID 89350388
3-[(2,2-dicyano-1-phenylethenyl)amino]but-2-enoic acid
CID 71337414

Frequently Asked Questions

What is the IUPAC name of 3-(oxaloamino)but-2-enoic acid?
The IUPAC name of 3-(oxaloamino)but-2-enoic acid (CID 131861942) is 3-(oxaloamino)but-2-enoic acid.
What is the SMILES notation for 3-(oxaloamino)but-2-enoic acid?
The canonical SMILES for 3-(oxaloamino)but-2-enoic acid is CC(=CC(=O)O)NC(=O)C(=O)O.
What is the InChIKey of 3-(oxaloamino)but-2-enoic acid?
The InChIKey is KRYOBIOCFKBMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO5/c1-3(2-4(8)9)7-5(10)6(11)12/h2H,1H3,(H,7,10)(H,8,9)(H,11,12).
What are the key properties of 3-(oxaloamino)but-2-enoic acid?
3-(oxaloamino)but-2-enoic acid has a molecular weight of 173.12 g/mol, XLogP of -0.82, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxaloamino)but-2-enoic acid is sourced from PubChem (CID 131861942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).