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69320-89-4 molecular structure
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tert-butyl (2S)-2-amino-3-methylpentanoate

ChemBase ID: 104203
Molecular Formular: C10H21NO2
Molecular Mass: 187.27924
Monoisotopic Mass: 187.15722892
SMILES and InChIs

SMILES:
CCC(C)[C@H](N)C(=O)OC(C)(C)C
Canonical SMILES:
CCC([C@@H](C(=O)OC(C)(C)C)N)C
InChI:
InChI=1S/C10H21NO2/c1-6-7(2)8(11)9(12)13-10(3,4)5/h7-8H,6,11H2,1-5H3/t7?,8-/m0/s1
InChIKey:
DRWKBZREIMLHDX-MQWKRIRWSA-N

Cite this record

CBID:104203 http://www.chembase.cn/molecule-104203.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (2S)-2-amino-3-methylpentanoate
IUPAC Traditional name
tert-butyl (2S)-2-amino-3-methylpentanoate
Synonyms
H-Ile-OtBu • HCl
L-ISOLEUCINE t-BUTYL ESTER
CAS Number
69320-89-4
PubChem SID
162091425
PubChem CID
12408521

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02155098 external link Add to cart Please log in.
Data Source Data ID
PubChem 12408521 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.01506218  LogD (pH = 7.4) 1.6165158 
Log P 1.9532063  Molar Refractivity 52.6686 cm3
Polarizability 21.43788 Å3 Polar Surface Area 52.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02155098 external link
Hydrochloride Crystalline

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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