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224824-22-0 molecular structure
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{4-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methoxy-3-oxopropyl]phenyl}boronic acid

ChemBase ID: 294868
Molecular Formular: C15H22BNO6
Molecular Mass: 323.14928
Monoisotopic Mass: 323.15401783
SMILES and InChIs

SMILES:
O=C(OC)[C@@H](NC(=O)OC(C)(C)C)Cc1ccc(B(O)O)cc1
Canonical SMILES:
COC(=O)[C@H](Cc1ccc(cc1)B(O)O)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C15H22BNO6/c1-15(2,3)23-14(19)17-12(13(18)22-4)9-10-5-7-11(8-6-10)16(20)21/h5-8,12,20-21H,9H2,1-4H3,(H,17,19)/t12-/m0/s1
InChIKey:
LCSWULUDYAPFHU-LBPRGKRZSA-N

Cite this record

CBID:294868 http://www.chembase.cn/molecule-294868.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{4-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methoxy-3-oxopropyl]phenyl}boronic acid
IUPAC Traditional name
4-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl]phenylboronic acid
Synonyms
(S)-(4-(2-((tert-Butoxycarbonyl)amino)-3-methoxy-3-oxopropyl)phenyl)boronic acid
CAS Number
224824-22-0
MDL Number
MFCD10698492
PubChem SID
180680399
PubChem CID
10567908

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD265897 Please log in.
Data Source Data ID
PubChem 10567908 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.752197  H Acceptors
H Donor LogD (pH = 5.5) 2.0626583 
LogD (pH = 7.4) 2.0441163  Log P 2.0629 
Molar Refractivity 79.3039 cm3 Polarizability 32.82394 Å3
Polar Surface Area 105.09 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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