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6403-16-3 molecular structure
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2-(2-amino-3-hydroxypropanamido)pentanedioic acid

ChemBase ID: 133587
Molecular Formular: C8H14N2O6
Molecular Mass: 234.20656
Monoisotopic Mass: 234.08518618
SMILES and InChIs

SMILES:
C(CC(=O)O)C(C(=O)O)NC(=O)C(CO)N
Canonical SMILES:
OCC(C(=O)NC(C(=O)O)CCC(=O)O)N
InChI:
InChI=1S/C8H14N2O6/c9-4(3-11)7(14)10-5(8(15)16)1-2-6(12)13/h4-5,11H,1-3,9H2,(H,10,14)(H,12,13)(H,15,16)
InChIKey:
LAFKUZYWNCHOHT-UHFFFAOYSA-N

Cite this record

CBID:133587 http://www.chembase.cn/molecule-133587.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-amino-3-hydroxypropanamido)pentanedioic acid
IUPAC Traditional name
2-(2-amino-3-hydroxypropanamido)pentanedioic acid
Synonyms
Ser-Glu
CAS Number
6403-16-3
MDL Number
MFCD00063352
PubChem SID
162227864
24899565
PubChem CID
3613616

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
S3638 external link Add to cart Please log in.
Data Source Data ID
PubChem 3613616 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1431186  H Acceptors
H Donor LogD (pH = 5.5) -6.3130884 
LogD (pH = 7.4) -8.075017  Log P -5.109085 
Molar Refractivity 50.1288 cm3 Polarizability 20.16613 Å3
Polar Surface Area 149.95 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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