Basic information
- CAS
5262-10-2- Standard SMILES
O=C(O)CC1NC(=O)C(Cc2ccccc2)NC1=O- InChIKey
VNHJXYUDIBQDDX-UHFFFAOYSA-N- Molecular formula
- C13H14N2O4
- Average molar mass
- 262.26 g/mol
- Monoisotopic mass
- 262.09535693
Overview
L-cis-Cyclo(aspartylphenylalanyl) is an organonitrogen compound and an organooxygen compound. It is functionally related to an alpha-amino acid.
Names & identifiers
- Preferred name
- 3-Carboxymethyl-6-benzyl-2,5-diketopiperazine
- IUPAC
- 2-(5-benzyl-3,6-dioxopiperazin-2-yl)acetic acid
- English name
- 3-carboxymethyl-6-benzyl-2,5-diketopiperazine
- Molecular formula
- C13H14N2O4
- Molecular weight
- 262.26
Names & synonyms
55102-13-13-Cmb-dkp3-Carboxymethyl-6-benzyl-2,5-diketopiperazineDTXSID4044244RefChem:399069DTXCID20242442-(5-benzyl-3,6-dioxopiperazin-2-yl)acetic acid5-Benzyl-3,6-Dioxo-2-Piperazineacetic AcidL-cis-Cyclo(aspartylphenylalanyl)(2S-cis)-(-)-5-Benzyl-3,6-dioxo-2-piperazineacetic acidCyclo(L-Asp-L-Phe)(2S-cis)-5-Benzyl-3,6-dioxopiperazine-2-acetic acid
Show more names
Aspartame Impurity 11Aspartame-related substance A standard (5-benzyl-3,6-dioxo-2-piperazine acetic acid)
Cambridge id 6320786(5-benzyl-3,6-dioxopiperazin-2-yl)acetic acidOprea1_8475822-Piperazineacetic acid, 3,6-dioxo-5-(phenylmethyl)-SCHEMBL1226564L-cis-Cyclo(phenylalanylaspartyl)CHEBI:168231VNHJXYUDIBQDDX-UHFFFAOYSA-N
Database identifiers
- CAS
5262-10-2、55102-13-1- PubChem CID
- 119494
- DTXSID
DTXSID4044244- ChEBI
CHEBI:168231- Nikkaji
- J29.032G
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 95.5 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 377
Experimental & physicochemical properties
Melting Point256 - 258 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 270 · 270-272°C (lit.)
- Major Application
- pharmaceutical (small molecule)
- InChI
- 1S/C13H14N2O4/c16-11(17)7-10-13(19)14-9(12(18)15-10)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,14,19)(H,15,18)(H,16,17)/t9-,10-/m0/s1
- InChIKey
- VNHJXYUDIBQDDX-UWVGGRQHSA-N
- SMILES
- OC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC1=O
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 305 · P305+P351+P338
- target organs
- Respiratory system
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
Hazard information
Regulatory InformationRegulation (EC) No 1333/2008 (amended)
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Applications
UsesAspartame Related Compound A USP reference standard, intended for use in specified quality tests and assays as specified in the USP compendia. Also, for use with USP monograph such as Aspartame
Suppliers7 total
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
山东沃德森生物科技有限公司0531-88723173 18596073690 · [email protected]
湖北扬信医药科技有限公司15347293736 · [email protected]
南京博济达医药科技有限公司18762407961 · [email protected]
湖北扬信医药科技有限公司07143299675 13092790750 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
湖北清北云研医药科技有限责任公司18162595016; 18162595016 · [email protected]
Additional notes
DefinitionChEBI: L-cis-Cyclo(aspartylphenylalanyl) is an organonitrogen compound and an organooxygen compound. It is functionally related to an alpha-amino acid.
Related reactions
2 records
Compound notes
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