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150407-69-5 molecular structure
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(2S)-1-[(benzyloxy)carbonyl]-4-[(tert-butoxy)carbonyl]piperazine-2-carboxylic acid

ChemBase ID: 800261
Molecular Formular: C18H24N2O6
Molecular Mass: 364.39296
Monoisotopic Mass: 364.1634365
SMILES and InChIs

SMILES:
[C@H]1(CN(CCN1C(=O)OCc1ccccc1)C(=O)OC(C)(C)C)C(=O)O
Canonical SMILES:
OC(=O)[C@@H]1CN(CCN1C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C18H24N2O6/c1-18(2,3)26-16(23)19-9-10-20(14(11-19)15(21)22)17(24)25-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,21,22)/t14-/m0/s1
InChIKey:
MKXMXZZARNRMMQ-AWEZNQCLSA-N

Cite this record

CBID:800261 http://www.chembase.cn/molecule-800261.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-1-[(benzyloxy)carbonyl]-4-[(tert-butoxy)carbonyl]piperazine-2-carboxylic acid
IUPAC Traditional name
(2S)-1-[(benzyloxy)carbonyl]-4-(tert-butoxycarbonyl)piperazine-2-carboxylic acid
Synonyms
(S)-Piperazine-1,2,4-tricarboxylic acid 1-benzyl ester 4-tert-butyl ester
CAS Number
150407-69-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15658 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O15658 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.771656  H Acceptors
H Donor LogD (pH = 5.5) 0.4684571 
LogD (pH = 7.4) -1.0771378  Log P 2.1980324 
Molar Refractivity 92.0759 cm3 Polarizability 36.108807 Å3
Polar Surface Area 96.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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