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108320-97-4 molecular structure
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2-(2-amino-3-hydroxybutanamido)butanedioic acid

ChemBase ID: 153569
Molecular Formular: C8H14N2O6
Molecular Mass: 234.20656
Monoisotopic Mass: 234.08518618
SMILES and InChIs

SMILES:
CC(C(C(=O)NC(CC(=O)O)C(=O)O)N)O
Canonical SMILES:
OC(=O)CC(C(=O)O)NC(=O)C(C(O)C)N
InChI:
InChI=1S/C8H14N2O6/c1-3(11)6(9)7(14)10-4(8(15)16)2-5(12)13/h3-4,6,11H,2,9H2,1H3,(H,10,14)(H,12,13)(H,15,16)
InChIKey:
IOWJRKAVLALBQB-UHFFFAOYSA-N

Cite this record

CBID:153569 http://www.chembase.cn/molecule-153569.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-amino-3-hydroxybutanamido)butanedioic acid
IUPAC Traditional name
2-(2-amino-3-hydroxybutanamido)butanedioic acid
Synonyms
Thr-Asp
CAS Number
108320-97-4
MDL Number
MFCD00057849
PubChem SID
162247708
PubChem CID
3280446

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 3280446 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2536757  H Acceptors
H Donor LogD (pH = 5.5) -5.1678534 
LogD (pH = 7.4) -6.9960537  Log P -4.7329206 
Molar Refractivity 49.7926 cm3 Polarizability 20.16613 Å3
Polar Surface Area 149.95 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source
Empirical Formula (Hill Notation)
C8H14N2O6 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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