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13734-38-8 molecular structure
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(2S)-3-(tert-butoxy)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid

ChemBase ID: 288299
Molecular Formular: C12H23NO5
Molecular Mass: 261.31472
Monoisotopic Mass: 261.15762284
SMILES and InChIs

SMILES:
O=C(O)[C@H](COC(C)(C)C)NC(=O)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)N[C@H](C(=O)O)COC(C)(C)C
InChI:
InChI=1S/C12H23NO5/c1-11(2,3)17-7-8(9(14)15)13-10(16)18-12(4,5)6/h8H,7H2,1-6H3,(H,13,16)(H,14,15)/t8-/m0/s1
InChIKey:
BPYLRGKEIUPMRJ-QMMMGPOBSA-N

Cite this record

CBID:288299 http://www.chembase.cn/molecule-288299.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-3-(tert-butoxy)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
IUPAC Traditional name
(2S)-3-(tert-butoxy)-2-[(tert-butoxycarbonyl)amino]propanoic acid
Synonyms
Boc-Ser(tBu)-OH
CAS Number
13734-38-8
MDL Number
MFCD00079666
PubChem SID
180673830
PubChem CID
7017896

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD18186 Please log in.
Data Source Data ID
PubChem 7017896 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0644355  H Acceptors
H Donor LogD (pH = 5.5) 0.11583748 
LogD (pH = 7.4) -1.5573913  Log P 1.5635623 
Molar Refractivity 65.4708 cm3 Polarizability 26.032677 Å3
Polar Surface Area 84.86 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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