3-(1-aminoethylideneamino)-3-oxopropanoic acid

C5H8N2O3 — CID 137434238

IUPAC3-(1-aminoethylideneamino)-3-oxopropanoic acid
SMILESC/C(N)=N\C(=O)CC(=O)O
InChIInChI=1S/C5H8N2O3/c1-3(6)7-4(8)2-5(9)10/h2H2,1H3,(H,9,10)(H2,6,7,8)
InChIKeyLQRLMQCCCLXZLM-UHFFFAOYSA-N
MW144.13 g/mol
LogP-0.64
Rot. Bonds2

About 3-(1-aminoethylideneamino)-3-oxopropanoic acid

3-(1-aminoethylideneamino)-3-oxopropanoic acid (PubChem CID 137434238) has the molecular formula C5H8N2O3 and a molecular weight of 144.13 g/mol. Its IUPAC name is 3-(1-aminoethylideneamino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(1-aminoethylideneamino)-3-oxopropanoic acid
PubChem CID137434238
Molecular FormulaC5H8N2O3
Molecular Weight144.13 g/mol
Exact Mass144.05
IUPAC Name3-(1-aminoethylideneamino)-3-oxopropanoic acid
SMILESC/C(N)=N\C(=O)CC(=O)O
InChIInChI=1S/C5H8N2O3/c1-3(6)7-4(8)2-5(9)10/h2H2,1H3,(H,9,10)(H2,6,7,8)
InChIKeyLQRLMQCCCLXZLM-UHFFFAOYSA-N
XLogP-0.64
TPSA92.75 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis(1-aminoethylidene)hexanediamide
CID 87475863
3-oxobutanoic acid
CID 96
(1-amino-3-oxobutylidene)urea
CID 123425650
propanamide;propanedioic acid
CID 174420039
methanol;propanedioic acid
CID 87156965
1-aminoethylideneazanium;3-hydroxy-3-oxopropanoate
CID 159014714
nickel;3-oxobutanoic acid
CID 54611990
3-amino-3-oxopropanoic acid;sulfane
CID 175305648
acetamide;butanedioic acid
CID 175267619
(3E)-3-amino-3-hydroxyiminopropanoic acid;(3Z)-3-amino-3-hydroxyiminopropanoic acid
CID 158833017
acetic acid;3-methoxy-3-oxopropanoic acid
CID 162325440
(Z)-2-(1-aminoethylideneamino)pent-2-enoic acid
CID 139576680

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethylideneamino)-3-oxopropanoic acid?
The IUPAC name of 3-(1-aminoethylideneamino)-3-oxopropanoic acid (CID 137434238) is 3-(1-aminoethylideneamino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(1-aminoethylideneamino)-3-oxopropanoic acid?
The canonical SMILES for 3-(1-aminoethylideneamino)-3-oxopropanoic acid is C/C(N)=N\C(=O)CC(=O)O.
What is the InChIKey of 3-(1-aminoethylideneamino)-3-oxopropanoic acid?
The InChIKey is LQRLMQCCCLXZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O3/c1-3(6)7-4(8)2-5(9)10/h2H2,1H3,(H,9,10)(H2,6,7,8).
What are the key properties of 3-(1-aminoethylideneamino)-3-oxopropanoic acid?
3-(1-aminoethylideneamino)-3-oxopropanoic acid has a molecular weight of 144.13 g/mol, XLogP of -0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethylideneamino)-3-oxopropanoic acid is sourced from PubChem (CID 137434238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).