3-(diaminomethylideneamino)propanoate

C4H8N3O2- — CID 19020673

IUPAC3-(diaminomethylideneamino)propanoate
SMILESNC(N)=NCCC(=O)[O-]
InChIInChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)/p-1
InChIKeyKMXXSJLYVJEBHI-UHFFFAOYSA-M
MW130.13 g/mol
LogP-2.60
Rot. Bonds3

About 3-(diaminomethylideneamino)propanoate

3-(diaminomethylideneamino)propanoate (PubChem CID 19020673) has the molecular formula C4H8N3O2- and a molecular weight of 130.13 g/mol. Its IUPAC name is 3-(diaminomethylideneamino)propanoate.

Molecular Properties

Compound Name3-(diaminomethylideneamino)propanoate
PubChem CID19020673
Molecular FormulaC4H8N3O2-
Molecular Weight130.13 g/mol
Exact Mass130.06
IUPAC Name3-(diaminomethylideneamino)propanoate
SMILESNC(N)=NCCC(=O)[O-]
InChIInChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)/p-1
InChIKeyKMXXSJLYVJEBHI-UHFFFAOYSA-M
XLogP-2.60
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.13
LogP ≤ 5-2.60
H-Bond Donors ≤ 52
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

2-[2-(diaminomethylideneamino)ethyl]guanidine
CID 25831
disodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;2-aminopentanedioate
CID 174872928
2-(diaminomethylideneamino)ethyl butanoate
CID 121338595
4-oxoheptanedioate
CID 6995280
2-[2-(diaminomethylideneamino)ethoxy]acetamide
CID 106238016
CID 156592344
CID 156592344
bis(amino(diaminomethylidene)azanium);butanedioate
CID 166542017
lithium 2-amino-5-(diaminomethylideneamino)pentanoate
CID 23698044
[1-amino-1-carboxy-4-(diaminomethylideneamino)butan-2-ylidene]iron(1+)
CID 137182735
bis((2S)-2-amino-5-(diaminomethylideneamino)pentanoate);cobalt(2+)
CID 87871094
silver (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 22982496
sodium (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 23693954

Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylideneamino)propanoate?
The IUPAC name of 3-(diaminomethylideneamino)propanoate (CID 19020673) is 3-(diaminomethylideneamino)propanoate.
What is the SMILES notation for 3-(diaminomethylideneamino)propanoate?
The canonical SMILES for 3-(diaminomethylideneamino)propanoate is NC(N)=NCCC(=O)[O-].
What is the InChIKey of 3-(diaminomethylideneamino)propanoate?
The InChIKey is KMXXSJLYVJEBHI-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)/p-1.
What are the key properties of 3-(diaminomethylideneamino)propanoate?
3-(diaminomethylideneamino)propanoate has a molecular weight of 130.13 g/mol, XLogP of -2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylideneamino)propanoate is sourced from PubChem (CID 19020673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).