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47375-34-8 molecular structure
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(2S)-2-[(E)-[(tert-butoxy)(hydroxy)methylidene]amino]-3-[4-(tert-butoxy)phenyl]propanoic acid

ChemBase ID: 288176
Molecular Formular: C18H27NO5
Molecular Mass: 337.41068
Monoisotopic Mass: 337.18892297
SMILES and InChIs

SMILES:
CC(C)(C)Oc1ccc(cc1)C[C@@H](C(=O)O)/N=C(\O)/OC(C)(C)C
Canonical SMILES:
O/C(=N\[C@H](C(=O)O)Cc1ccc(cc1)OC(C)(C)C)/OC(C)(C)C
InChI:
InChI=1S/C18H27NO5/c1-17(2,3)23-13-9-7-12(8-10-13)11-14(15(20)21)19-16(22)24-18(4,5)6/h7-10,14H,11H2,1-6H3,(H,19,22)(H,20,21)/t14-/m0/s1
InChIKey:
ZEQLLMOXFVKKCN-AWEZNQCLSA-N

Cite this record

CBID:288176 http://www.chembase.cn/molecule-288176.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-[(E)-[(tert-butoxy)(hydroxy)methylidene]amino]-3-[4-(tert-butoxy)phenyl]propanoic acid
IUPAC Traditional name
(2S)-2-[(E)-[tert-butoxy(hydroxy)methylidene]amino]-3-[4-(tert-butoxy)phenyl]propanoic acid
Synonyms
(S)-3-(4-(tert-Butoxy)phenyl)-2-((tert-butoxycarbonyl)amino)propanoic acid
CAS Number
47375-34-8
MDL Number
MFCD00065598
PubChem SID
180673707
PubChem CID
7017901

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD16959 Please log in.
Data Source Data ID
PubChem 7017901 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4090338  H Acceptors
H Donor LogD (pH = 5.5) 0.80553573 
LogD (pH = 7.4) -2.2569995  Log P 4.252538 
Molar Refractivity 91.0487 cm3 Polarizability 35.497303 Å3
Polar Surface Area 88.35 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

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