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73397-27-0 molecular structure
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(2S,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-5-methylhexanoic acid

ChemBase ID: 39161
Molecular Formular: C12H23NO5
Molecular Mass: 261.31472
Monoisotopic Mass: 261.15762284
SMILES and InChIs

SMILES:
[C@@H]([C@H](CC(C)C)NC(=O)OC(C)(C)C)(O)C(=O)O
Canonical SMILES:
CC(C[C@@H]([C@@H](C(=O)O)O)NC(=O)OC(C)(C)C)C
InChI:
InChI=1S/C12H23NO5/c1-7(2)6-8(9(14)10(15)16)13-11(17)18-12(3,4)5/h7-9,14H,6H2,1-5H3,(H,13,17)(H,15,16)/t8-,9-/m0/s1
InChIKey:
DJZCWTDKDFJARG-IUCAKERBSA-N

Cite this record

CBID:39161 http://www.chembase.cn/molecule-39161.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-5-methylhexanoic acid
IUPAC Traditional name
(2S,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-5-methylhexanoic acid
Synonyms
Boc-(2R,3S)-3-amino-2-hydroxy-5-methylhexanoic acid
(2S,3S)-3-(Boc-amino)-2-hydroxy-5-methylhexanoic acid
(2S,3S)-3-(Boc-氨基)-2-羟基-5-甲基己酸
CAS Number
73397-27-0
73397-28-1
MDL Number
MFCD04974450
MFCD04972275
PubChem SID
161002468
PubChem CID
2762291

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2762291 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0984516  H Acceptors
H Donor LogD (pH = 5.5) 0.12194074 
LogD (pH = 7.4) -1.5627507  Log P 1.5371612 
Molar Refractivity 65.0064 cm3 Polarizability 25.964214 Å3
Polar Surface Area 95.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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