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40371-50-4 molecular structure
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(2S)-4-{[(benzyloxy)carbonyl]amino}-2-hydroxybutanoic acid

ChemBase ID: 150782
Molecular Formular: C12H15NO5
Molecular Mass: 253.2512
Monoisotopic Mass: 253.09502259
SMILES and InChIs

SMILES:
c1ccc(cc1)COC(=O)NCC[C@@H](C(=O)O)O
Canonical SMILES:
O=C(OCc1ccccc1)NCC[C@@H](C(=O)O)O
InChI:
InChI=1S/C12H15NO5/c14-10(11(15)16)6-7-13-12(17)18-8-9-4-2-1-3-5-9/h1-5,10,14H,6-8H2,(H,13,17)(H,15,16)/t10-/m0/s1
InChIKey:
ULKOBRDRCYROKY-JTQLQIEISA-N

Cite this record

CBID:150782 http://www.chembase.cn/molecule-150782.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-4-{[(benzyloxy)carbonyl]amino}-2-hydroxybutanoic acid
IUPAC Traditional name
(2S)-4-{[(benzyloxy)carbonyl]amino}-2-hydroxybutanoic acid
Synonyms
(S)-(+)-Z-4-Amino-2-hydroxybutyric acid
2-羟基-4-苄氧羰酰氨基丁酸
CAS Number
40371-50-4
EC Number
254-892-3
MDL Number
MFCD00209957
PubChem SID
24877941
162244942
PubChem CID
2733930

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
533106 external link Add to cart Please log in.
Data Source Data ID
PubChem 2733930 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4583015  H Acceptors
H Donor LogD (pH = 5.5) -1.4347757 
LogD (pH = 7.4) -2.7904754  Log P 0.59694934 
Molar Refractivity 62.5864 cm3 Polarizability 24.499193 Å3
Polar Surface Area 95.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
75-78 °C(lit.) expand Show data source
Optical Rotation
[α]20/D +10°, c = 1 in chloroform expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Linear Formula
C6H5CH2OCONH(CH2)2CH(OH)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 533106 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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