2-[2-(diaminomethylideneamino)propyl]butanedioic acid

C8H15N3O4 — CID 118327981

IUPAC2-[2-(diaminomethylideneamino)propyl]butanedioic acid
SMILESCC(CC(CC(=O)O)C(=O)O)N=C(N)N
InChIInChI=1S/C8H15N3O4/c1-4(11-8(9)10)2-5(7(14)15)3-6(12)13/h4-5H,2-3H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)
InChIKeyGYVOSDPMIVKUAF-UHFFFAOYSA-N
MW217.22 g/mol
LogP-0.79
Rot. Bonds6

About 2-[2-(diaminomethylideneamino)propyl]butanedioic acid

2-[2-(diaminomethylideneamino)propyl]butanedioic acid (PubChem CID 118327981) has the molecular formula C8H15N3O4 and a molecular weight of 217.22 g/mol. Its IUPAC name is 2-[2-(diaminomethylideneamino)propyl]butanedioic acid.

Molecular Properties

Compound Name2-[2-(diaminomethylideneamino)propyl]butanedioic acid
PubChem CID118327981
Molecular FormulaC8H15N3O4
Molecular Weight217.22 g/mol
Exact Mass217.11
IUPAC Name2-[2-(diaminomethylideneamino)propyl]butanedioic acid
SMILESCC(CC(CC(=O)O)C(=O)O)N=C(N)N
InChIInChI=1S/C8H15N3O4/c1-4(11-8(9)10)2-5(7(14)15)3-6(12)13/h4-5H,2-3H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)
InChIKeyGYVOSDPMIVKUAF-UHFFFAOYSA-N
XLogP-0.79
TPSA139.00 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-0.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(diaminomethylideneamino)-2-(sulfanylmethyl)pentanethioic S-acid
CID 21120256
4-hydroxybutane-1,2,4-tricarboxylic acid
CID 54238219
2-(diaminomethylideneamino)propanoic acid;hydrate
CID 141309019
3-[1-(diaminomethylideneamino)ethylsulfanyl]butanoic acid
CID 118327767
2-(2-methyl-3-nitrobutyl)butanedioic acid
CID 88894298
(2S)-2-ethylbutanedioic acid
CID 6997245
hexane-1,2,5-tricarboxylic acid
CID 14251275
2-(2,4,6-trimethylnonyl)butanedioic acid
CID 89474289
trisodium;hydride;propane-1,2,3-tricarboxylic acid
CID 173014092
2-[3-(diaminomethylideneamino)butylsulfanyl]acetic acid
CID 118327861
2-(2-methyl-3-prop-2-enoyloxypropyl)butanedioic acid
CID 175164546
trisodium;hydride;propane-1,2,3-tricarboxylic acid;hydrate
CID 173458635

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diaminomethylideneamino)propyl]butanedioic acid?
The IUPAC name of 2-[2-(diaminomethylideneamino)propyl]butanedioic acid (CID 118327981) is 2-[2-(diaminomethylideneamino)propyl]butanedioic acid.
What is the SMILES notation for 2-[2-(diaminomethylideneamino)propyl]butanedioic acid?
The canonical SMILES for 2-[2-(diaminomethylideneamino)propyl]butanedioic acid is CC(CC(CC(=O)O)C(=O)O)N=C(N)N.
What is the InChIKey of 2-[2-(diaminomethylideneamino)propyl]butanedioic acid?
The InChIKey is GYVOSDPMIVKUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O4/c1-4(11-8(9)10)2-5(7(14)15)3-6(12)13/h4-5H,2-3H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11).
What are the key properties of 2-[2-(diaminomethylideneamino)propyl]butanedioic acid?
2-[2-(diaminomethylideneamino)propyl]butanedioic acid has a molecular weight of 217.22 g/mol, XLogP of -0.79, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diaminomethylideneamino)propyl]butanedioic acid is sourced from PubChem (CID 118327981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).