2-[[(E)-4-hydrazinyl-4-oxobut-2-enyl]-methylamino]acetic acid

C7H13N3O3 — CID 144832741

IUPAC2-[[(E)-4-hydrazinyl-4-oxobut-2-enyl]-methylamino]acetic acid
SMILESCN(C/C=C/C(=O)NN)CC(=O)O
InChIInChI=1S/C7H13N3O3/c1-10(5-7(12)13)4-2-3-6(11)9-8/h2-3H,4-5,8H2,1H3,(H,9,11)(H,12,13)/b3-2+
InChIKeyYNCXTVHBHNKVDW-NSCUHMNNSA-N
MW187.20 g/mol
LogP-1.45
Rot. Bonds5

About 2-[[(E)-4-hydrazinyl-4-oxobut-2-enyl]-methylamino]acetic acid

2-[[(E)-4-hydrazinyl-4-oxobut-2-enyl]-methylamino]acetic acid (PubChem CID 144832741) has the molecular formula C7H13N3O3 and a molecular weight of 187.20 g/mol. Its IUPAC name is 2-[[(E)-4-hydrazinyl-4-oxobut-2-enyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-4-hydrazinyl-4-oxobut-2-enyl]-methylamino]acetic acid
PubChem CID144832741
Molecular FormulaC7H13N3O3
Molecular Weight187.20 g/mol
Exact Mass187.10
IUPAC Name2-[[(E)-4-hydrazinyl-4-oxobut-2-enyl]-methylamino]acetic acid
SMILESCN(C/C=C/C(=O)NN)CC(=O)O
InChIInChI=1S/C7H13N3O3/c1-10(5-7(12)13)4-2-3-6(11)9-8/h2-3H,4-5,8H2,1H3,(H,9,11)(H,12,13)/b3-2+
InChIKeyYNCXTVHBHNKVDW-NSCUHMNNSA-N
XLogP-1.45
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 5-1.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3,6-Dioxo-1,2,3,6-tetrahydropyridazin-1-yl)acetic acid
CID 229302
2-[[(E)-4-amino-4-oxobut-2-enyl]-methylamino]acetic acid
CID 122536664
2-[Methyl-(prop-2-enoylamino)amino]acetic acid
CID 141445668
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]acetic acid
CID 43356157
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]acetic acid
CID 54901506
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-prop-2-enylamino]acetic acid
CID 79262557
2-[[2-(2-Acetylhydrazinyl)-2-oxoethyl]-prop-2-enylamino]acetic acid
CID 79276331
2-[amino-[(E)-but-2-enoyl]amino]acetic acid
CID 170570518
2-[[(E)-but-2-enoyl]-formamidoamino]acetic acid
CID 170570565

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-4-hydrazinyl-4-oxobut-2-enyl]-methylamino]acetic acid?
The IUPAC name of 2-[[(E)-4-hydrazinyl-4-oxobut-2-enyl]-methylamino]acetic acid (CID 144832741) is 2-[[(E)-4-hydrazinyl-4-oxobut-2-enyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(E)-4-hydrazinyl-4-oxobut-2-enyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(E)-4-hydrazinyl-4-oxobut-2-enyl]-methylamino]acetic acid is CN(C/C=C/C(=O)NN)CC(=O)O.
What is the InChIKey of 2-[[(E)-4-hydrazinyl-4-oxobut-2-enyl]-methylamino]acetic acid?
The InChIKey is YNCXTVHBHNKVDW-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H13N3O3/c1-10(5-7(12)13)4-2-3-6(11)9-8/h2-3H,4-5,8H2,1H3,(H,9,11)(H,12,13)/b3-2+.
What are the key properties of 2-[[(E)-4-hydrazinyl-4-oxobut-2-enyl]-methylamino]acetic acid?
2-[[(E)-4-hydrazinyl-4-oxobut-2-enyl]-methylamino]acetic acid has a molecular weight of 187.20 g/mol, XLogP of -1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-4-hydrazinyl-4-oxobut-2-enyl]-methylamino]acetic acid is sourced from PubChem (CID 144832741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).