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5854-78-4 molecular structure
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tert-butyl (2S,3R)-2-amino-3-(tert-butoxy)butanoate

ChemBase ID: 287398
Molecular Formular: C12H25NO3
Molecular Mass: 231.3318
Monoisotopic Mass: 231.18344367
SMILES and InChIs

SMILES:
C[C@@H](OC(C)(C)C)[C@H](N)C(=O)OC(C)(C)C
Canonical SMILES:
C[C@H]([C@@H](C(=O)OC(C)(C)C)N)OC(C)(C)C
InChI:
InChI=1S/C12H25NO3/c1-8(15-11(2,3)4)9(13)10(14)16-12(5,6)7/h8-9H,13H2,1-7H3/t8-,9+/m1/s1
InChIKey:
PPDIUNOGUIAFLV-BDAKNGLRSA-N

Cite this record

CBID:287398 http://www.chembase.cn/molecule-287398.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (2S,3R)-2-amino-3-(tert-butoxy)butanoate
IUPAC Traditional name
tert-butyl (2S,3R)-2-amino-3-(tert-butoxy)butanoate
Synonyms
(2S,3R)-tert-Butyl 2-amino-3-(tert-butoxy)butanoate
CAS Number
5854-78-4
PubChem SID
180672929
PubChem CID
7018832

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD14313 Please log in.
Data Source Data ID
PubChem 7018832 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.38966134  LogD (pH = 7.4) 1.5938569 
Log P 1.6878936  Molar Refractivity 63.5913 cm3
Polarizability 25.817501 Å3 Polar Surface Area 61.55 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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