2-(diaminomethylideneamino)-4-ethenoxy-4-oxobutanoic acid

C7H11N3O4 — CID 174359279

IUPAC2-(diaminomethylideneamino)-4-ethenoxy-4-oxobutanoic acid
SMILESC=COC(=O)CC(N=C(N)N)C(=O)O
InChIInChI=1S/C7H11N3O4/c1-2-14-5(11)3-4(6(12)13)10-7(8)9/h2,4H,1,3H2,(H,12,13)(H4,8,9,10)
InChIKeyVWJCUZYBLWKKTG-UHFFFAOYSA-N
MW201.18 g/mol
LogP-1.21
Rot. Bonds5

About 2-(diaminomethylideneamino)-4-ethenoxy-4-oxobutanoic acid

2-(diaminomethylideneamino)-4-ethenoxy-4-oxobutanoic acid (PubChem CID 174359279) has the molecular formula C7H11N3O4 and a molecular weight of 201.18 g/mol. Its IUPAC name is 2-(diaminomethylideneamino)-4-ethenoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(diaminomethylideneamino)-4-ethenoxy-4-oxobutanoic acid
PubChem CID174359279
Molecular FormulaC7H11N3O4
Molecular Weight201.18 g/mol
Exact Mass201.07
IUPAC Name2-(diaminomethylideneamino)-4-ethenoxy-4-oxobutanoic acid
SMILESC=COC(=O)CC(N=C(N)N)C(=O)O
InChIInChI=1S/C7H11N3O4/c1-2-14-5(11)3-4(6(12)13)10-7(8)9/h2,4H,1,3H2,(H,12,13)(H4,8,9,10)
InChIKeyVWJCUZYBLWKKTG-UHFFFAOYSA-N
XLogP-1.21
TPSA128.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 5-1.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-ethenoxy-2-hydroxy-4-oxobutanoic acid
CID 123885339
azane;ethenyl 2-(diaminomethylideneamino)but-3-enoate
CID 174932643
(2S)-5-[5-[(4S)-4-carboxy-4-(diaminomethylideneamino)butanoyl]oxy-4-(diaminomethylideneamino)-5-oxopentanoyl]oxy-2-(diaminomethylideneamino)-5-oxopentanoic acid
CID 91264901
2-(diaminomethylideneamino)butanoic acid;sulfuric acid
CID 175193978
ethenyl 4-aminobut-3-enoate
CID 173333237
ethenol;ethenyl 2-aminoacetate
CID 19851300
ethenyl (E)-hex-4-enoate
CID 87134137
ethenyl (3R)-3-phenylbutanoate
CID 10487918
bis(ethenyl) hexanedioate
CID 19997
(2S)-2-[(1-amino-2,2-dihydroxyethylidene)amino]butanedioic acid
CID 57229232
2-amino-4-oxo-4-prop-2-enoxybutanoic acid;hydrochloride
CID 71340217
3-ethenoxy-2-methyl-3-oxopropanoic acid
CID 139933111

Frequently Asked Questions

What is the IUPAC name of 2-(diaminomethylideneamino)-4-ethenoxy-4-oxobutanoic acid?
The IUPAC name of 2-(diaminomethylideneamino)-4-ethenoxy-4-oxobutanoic acid (CID 174359279) is 2-(diaminomethylideneamino)-4-ethenoxy-4-oxobutanoic acid.
What is the SMILES notation for 2-(diaminomethylideneamino)-4-ethenoxy-4-oxobutanoic acid?
The canonical SMILES for 2-(diaminomethylideneamino)-4-ethenoxy-4-oxobutanoic acid is C=COC(=O)CC(N=C(N)N)C(=O)O.
What is the InChIKey of 2-(diaminomethylideneamino)-4-ethenoxy-4-oxobutanoic acid?
The InChIKey is VWJCUZYBLWKKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O4/c1-2-14-5(11)3-4(6(12)13)10-7(8)9/h2,4H,1,3H2,(H,12,13)(H4,8,9,10).
What are the key properties of 2-(diaminomethylideneamino)-4-ethenoxy-4-oxobutanoic acid?
2-(diaminomethylideneamino)-4-ethenoxy-4-oxobutanoic acid has a molecular weight of 201.18 g/mol, XLogP of -1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminomethylideneamino)-4-ethenoxy-4-oxobutanoic acid is sourced from PubChem (CID 174359279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).