(2Z)-2-[3-(diaminomethylideneamino)propylidene]butanedioic acid

C8H13N3O4 — CID 25110755

IUPAC(2Z)-2-[3-(diaminomethylideneamino)propylidene]butanedioic acid
SMILESNC(N)=NCC/C=C(/CC(=O)O)C(=O)O
InChIInChI=1S/C8H13N3O4/c9-8(10)11-3-1-2-5(7(14)15)4-6(12)13/h2H,1,3-4H2,(H,12,13)(H,14,15)(H4,9,10,11)/b5-2-
InChIKeyFQUBLGQMXQHASY-DJWKRKHSSA-N
MW215.21 g/mol
LogP-0.86
Rot. Bonds6

About (2Z)-2-[3-(diaminomethylideneamino)propylidene]butanedioic acid

(2Z)-2-[3-(diaminomethylideneamino)propylidene]butanedioic acid (PubChem CID 25110755) has the molecular formula C8H13N3O4 and a molecular weight of 215.21 g/mol. Its IUPAC name is (2Z)-2-[3-(diaminomethylideneamino)propylidene]butanedioic acid.

Molecular Properties

Compound Name(2Z)-2-[3-(diaminomethylideneamino)propylidene]butanedioic acid
PubChem CID25110755
Molecular FormulaC8H13N3O4
Molecular Weight215.21 g/mol
Exact Mass215.09
IUPAC Name(2Z)-2-[3-(diaminomethylideneamino)propylidene]butanedioic acid
SMILESNC(N)=NCC/C=C(/CC(=O)O)C(=O)O
InChIInChI=1S/C8H13N3O4/c9-8(10)11-3-1-2-5(7(14)15)4-6(12)13/h2H,1,3-4H2,(H,12,13)(H,14,15)(H4,9,10,11)/b5-2-
InChIKeyFQUBLGQMXQHASY-DJWKRKHSSA-N
XLogP-0.86
TPSA139.00 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

but-2-ene-1,2,4-tricarboxylic acid
CID 57041970
2-octadecylidenebutanedioic acid
CID 141239026
CID 156592344
CID 156592344
(2S)-5-(diaminomethylideneamino)-2-(oxaldehydoylamino)pentanoic acid
CID 173147392
azane;2-(diaminomethylideneamino)acetic acid
CID 174297206
2-(diaminomethylideneamino)acetic acid;hydrate
CID 141191811
5-(diaminomethylideneamino)-2-(methylamino)pentanamide
CID 58899050
(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274
(2R)-2-[2-(diaminomethylideneamino)ethylamino]-3-sulfanylpropanoic acid
CID 87452951
(2Z)-2-(fluoromethylidene)butanedioic acid
CID 155605654
oxalic acid;2-tetradecylguanidine
CID 88685065
2-(4-aminohepta-3,5-dienyl)guanidine
CID 88665235

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[3-(diaminomethylideneamino)propylidene]butanedioic acid?
The IUPAC name of (2Z)-2-[3-(diaminomethylideneamino)propylidene]butanedioic acid (CID 25110755) is (2Z)-2-[3-(diaminomethylideneamino)propylidene]butanedioic acid.
What is the SMILES notation for (2Z)-2-[3-(diaminomethylideneamino)propylidene]butanedioic acid?
The canonical SMILES for (2Z)-2-[3-(diaminomethylideneamino)propylidene]butanedioic acid is NC(N)=NCC/C=C(/CC(=O)O)C(=O)O.
What is the InChIKey of (2Z)-2-[3-(diaminomethylideneamino)propylidene]butanedioic acid?
The InChIKey is FQUBLGQMXQHASY-DJWKRKHSSA-N. The full InChI is InChI=1S/C8H13N3O4/c9-8(10)11-3-1-2-5(7(14)15)4-6(12)13/h2H,1,3-4H2,(H,12,13)(H,14,15)(H4,9,10,11)/b5-2-.
What are the key properties of (2Z)-2-[3-(diaminomethylideneamino)propylidene]butanedioic acid?
(2Z)-2-[3-(diaminomethylideneamino)propylidene]butanedioic acid has a molecular weight of 215.21 g/mol, XLogP of -0.86, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[3-(diaminomethylideneamino)propylidene]butanedioic acid is sourced from PubChem (CID 25110755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).