Home > Compound List > Compound details
1216563-33-5 molecular structure
click picture or here to close

4-{2-amino-2-[(3-carboxypropyl)carbamoyl]acetamido}butanoic acid; trifluoroacetic acid

ChemBase ID: 160219
Molecular Formular: C13H20F3N3O8
Molecular Mass: 403.3084096
Monoisotopic Mass: 403.12024928
SMILES and InChIs

SMILES:
C(CCNC(=O)C(C(=O)NCCCC(=O)O)N)C(=O)O.C(=O)(O)C(F)(F)F
Canonical SMILES:
OC(=O)C(F)(F)F.NC(C(=O)NCCCC(=O)O)C(=O)NCCCC(=O)O
InChI:
InChI=1S/C11H19N3O6.C2HF3O2/c12-9(10(19)13-5-1-3-7(15)16)11(20)14-6-2-4-8(17)18;3-2(4,5)1(6)7/h9H,1-6,12H2,(H,13,19)(H,14,20)(H,15,16)(H,17,18);(H,6,7)
InChIKey:
QDXCDVGAPVHFCF-UHFFFAOYSA-N

Cite this record

CBID:160219 http://www.chembase.cn/molecule-160219.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{2-amino-2-[(3-carboxypropyl)carbamoyl]acetamido}butanoic acid; trifluoroacetic acid
IUPAC Traditional name
4-{2-amino-2-[(3-carboxypropyl)carbamoyl]acetamido}butanoic acid; trifluoroacetic acid
Synonyms
Aminomalonic Acid Bis(4-aminobutyric Acid)amide Trifluoroacetic Acid Salt
CAS Number
1216563-33-5
PubChem SID
162254354
PubChem CID
46780291

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A611790 external link Add to cart
PubChem 46780291 external link
Data Source Data ID Price
TRC
A611790 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780291 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5124452  H Acceptors
H Donor LogD (pH = 5.5) -5.9375277 
LogD (pH = 7.4) -8.435455  Log P -4.7994413 
Molar Refractivity 66.4993 cm3 Polarizability 26.224691 Å3
Polar Surface Area 158.82 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle