2-[[(Z)-4-amino-2-(methylideneamino)-4-methyliminobut-2-enoyl]amino]acetic acid

C8H12N4O3 — CID 178031577

IUPAC2-[[(Z)-4-amino-2-(methylideneamino)-4-methyliminobut-2-enoyl]amino]acetic acid
SMILESC=N/C(=C\C(N)=N\C)C(=O)NCC(=O)O
InChIInChI=1S/C8H12N4O3/c1-10-5(3-6(9)11-2)8(15)12-4-7(13)14/h3H,1,4H2,2H3,(H2,9,11)(H,12,15)(H,13,14)/b5-3-
InChIKeyRYQXFDQTIIBCFO-HYXAFXHYSA-N
MW212.21 g/mol
LogP-1.24
Rot. Bonds5

About 2-[[(Z)-4-amino-2-(methylideneamino)-4-methyliminobut-2-enoyl]amino]acetic acid

2-[[(Z)-4-amino-2-(methylideneamino)-4-methyliminobut-2-enoyl]amino]acetic acid (PubChem CID 178031577) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is 2-[[(Z)-4-amino-2-(methylideneamino)-4-methyliminobut-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(Z)-4-amino-2-(methylideneamino)-4-methyliminobut-2-enoyl]amino]acetic acid
PubChem CID178031577
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Name2-[[(Z)-4-amino-2-(methylideneamino)-4-methyliminobut-2-enoyl]amino]acetic acid
SMILESC=N/C(=C\C(N)=N\C)C(=O)NCC(=O)O
InChIInChI=1S/C8H12N4O3/c1-10-5(3-6(9)11-2)8(15)12-4-7(13)14/h3H,1,4H2,2H3,(H2,9,11)(H,12,15)(H,13,14)/b5-3-
InChIKeyRYQXFDQTIIBCFO-HYXAFXHYSA-N
XLogP-1.24
TPSA117.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 5-1.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(oxamoylamino)acetic acid
CID 55281663
ethane;2-(2-oxopropanoylamino)acetic acid
CID 143031622
2-(carboxymethylamino)-2-oxoacetic acid;ethene
CID 142170274
2-(carbamoylamino)acetic acid
CID 87288569
dimethyl (Z)-2-(methylideneamino)-4-methyliminopent-2-enedioate
CID 155276953
(E)-4,4,4-trifluoro-3-hydroxy-N'-methylbut-2-enimidamide
CID 177427556
acetamide;2-acetamidoacetic acid;acetic acid
CID 172851562
2-(oxaldehydoylamino)acetic acid
CID 18960539
C7H10F3N2O5S
CID 156588632
2-[[2-[[2-(1-aminoethenylamino)acetyl]amino]acetyl]amino]acetic acid
CID 144959900
carbamothioic S-acid;2-(sulfanylcarbonylamino)acetic acid
CID 88510023
2-(but-3-enoxycarbonylamino)acetic acid;2-methylpropane
CID 143807021

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-4-amino-2-(methylideneamino)-4-methyliminobut-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[[(Z)-4-amino-2-(methylideneamino)-4-methyliminobut-2-enoyl]amino]acetic acid (CID 178031577) is 2-[[(Z)-4-amino-2-(methylideneamino)-4-methyliminobut-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(Z)-4-amino-2-(methylideneamino)-4-methyliminobut-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[(Z)-4-amino-2-(methylideneamino)-4-methyliminobut-2-enoyl]amino]acetic acid is C=N/C(=C\C(N)=N\C)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(Z)-4-amino-2-(methylideneamino)-4-methyliminobut-2-enoyl]amino]acetic acid?
The InChIKey is RYQXFDQTIIBCFO-HYXAFXHYSA-N. The full InChI is InChI=1S/C8H12N4O3/c1-10-5(3-6(9)11-2)8(15)12-4-7(13)14/h3H,1,4H2,2H3,(H2,9,11)(H,12,15)(H,13,14)/b5-3-.
What are the key properties of 2-[[(Z)-4-amino-2-(methylideneamino)-4-methyliminobut-2-enoyl]amino]acetic acid?
2-[[(Z)-4-amino-2-(methylideneamino)-4-methyliminobut-2-enoyl]amino]acetic acid has a molecular weight of 212.21 g/mol, XLogP of -1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-4-amino-2-(methylideneamino)-4-methyliminobut-2-enoyl]amino]acetic acid is sourced from PubChem (CID 178031577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).