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24032-50-6 molecular structure
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2-(2-aminopropanamido)-3-hydroxybutanoic acid

ChemBase ID: 131092
Molecular Formular: C7H14N2O4
Molecular Mass: 190.19706
Monoisotopic Mass: 190.09535694
SMILES and InChIs

SMILES:
CC(C(C(=O)O)NC(=O)C(C)N)O
Canonical SMILES:
CC(C(=O)NC(C(=O)O)C(O)C)N
InChI:
InChI=1S/C7H14N2O4/c1-3(8)6(11)9-5(4(2)10)7(12)13/h3-5,10H,8H2,1-2H3,(H,9,11)(H,12,13)
InChIKey:
BUQICHWNXBIBOG-UHFFFAOYSA-N

Cite this record

CBID:131092 http://www.chembase.cn/molecule-131092.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-aminopropanamido)-3-hydroxybutanoic acid
IUPAC Traditional name
2-(2-aminopropanamido)-3-hydroxybutanoic acid
Synonyms
Ala-Thr
CAS Number
24032-50-6
MDL Number
MFCD00025551
PubChem SID
162225370
24890790
PubChem CID
426318

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A3628 external link Add to cart Please log in.
Data Source Data ID
PubChem 426318 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5734994  H Acceptors
H Donor LogD (pH = 5.5) -4.0117073 
LogD (pH = 7.4) -4.0470433  Log P -4.009957 
Molar Refractivity 43.7572 cm3 Polarizability 17.640066 Å3
Polar Surface Area 112.65 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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