Propionylglycine
Basic information
- CAS
21709-90-0- Standard SMILES
CCC(=O)NCC(=O)O- InChIKey
WOMAZEJKVZLLFE-UHFFFAOYSA-N- Molecular formula
- C5H9NO3
- Average molar mass
- 131.13 g/mol
- Monoisotopic mass
- 131.05824315
Overview
Propionylglycine is a N-acylglycine obtained by formal condensation of the carboxy group of propionic acid with the amino group of glycine. It has a role as a human urinary metabolite. It is functionally related to a propionic acid. It is a conjugate acid of a propionylglycinate.
Names & identifiers
- Preferred name
- Propionylglycine
- IUPAC
- 2-(propanoylamino)acetic acid
- English name
- N-(1-oxopropyl)-Glycine
- Molecular formula
- C5H9NO3
- Molecular weight
- 131.13
Names & synonyms
N-PropionylglycinePropionylglycine21709-90-02-propanamidoacetic acidGlycine, N-(1-oxopropyl)-NSC-15853926615FM8NGCHEBI:89836DTXSID60176098RefChem:176433DTXCID7098589PROPIONYL GLYCINE
Show more names
NSC 158539N-Propionylglycin
2-Propionamidoacetic acid2-(propanoylamino)acetic acidn-(1-oxopropyl)-glycineMFCD09049674N-propanoylglycineN-propionyl-GlycineTiopronin Impurity CN-(1-OXOPROPYL)GLYCINE
Database identifiers
- CAS
21709-90-0- PubChem CID
- 98681
- DTXSID
DTXSID60176098- ChEBI
CHEBI:89836- UNII
- 26615FM8NG
- Nikkaji
- J135.906A
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 121
Experimental & physicochemical properties
Physical DescriptionSolid
Collision Cross Section126.93 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
Physicochemical properties
- Melting point
- 126 · 126-127 °C
- Boiling point
- 382.6 · 382.6±25.0 °C(Predicted)
- Density
- 1.174 · 1.174±0.06 g/cm3(Predicted)
- storage temp.
- Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 3.6 · 3.60±0.10(Predicted)
- color
- White to Off-White
- Major Application
- clinical testing
- InChI
- 1S/C5H9NO3/c1-2-4(7)6-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
- InChIKey
- WOMAZEJKVZLLFE-UHFFFAOYSA-N
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P321-P362+P364-P332+P313-P337+P313-P403+P233-P405-P501
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Applications
UsesA metabolite of methylmalonic acid and propionic acid in children with methylmalonic acid and propionic acid metabolic disorders.
Additional notes
DefinitionChEBI: A N-acylglycine obtained by formal condensation of the carboxy group of propionic acid with the amino group of glycine.
Related reactions
1 records
Compound notes
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