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1060814-16-5 molecular structure
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3-[(3S)-3-benzyl-4-[(tert-butoxy)carbonyl]piperazin-1-yl]propanoic acid

ChemBase ID: 815302
Molecular Formular: C19H28N2O4
Molecular Mass: 348.43662
Monoisotopic Mass: 348.20490739
SMILES and InChIs

SMILES:
C(=O)(CCN1C[C@@H](N(CC1)C(=O)OC(C)(C)C)Cc1ccccc1)O
Canonical SMILES:
OC(=O)CCN1CCN([C@H](C1)Cc1ccccc1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C19H28N2O4/c1-19(2,3)25-18(24)21-12-11-20(10-9-17(22)23)14-16(21)13-15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3,(H,22,23)/t16-/m0/s1
InChIKey:
XYUGMZWQKOWXGY-INIZCTEOSA-N

Cite this record

CBID:815302 http://www.chembase.cn/molecule-815302.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(3S)-3-benzyl-4-[(tert-butoxy)carbonyl]piperazin-1-yl]propanoic acid
IUPAC Traditional name
3-[(3S)-3-benzyl-4-(tert-butoxycarbonyl)piperazin-1-yl]propanoic acid
Synonyms
(S)-3-(3-benzyl-4-(tert-butoxycarbonyl)piperazin-1-yl)propanoic acid
CAS Number
1060814-16-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37565 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3188498  H Acceptors
H Donor LogD (pH = 5.5) 0.028572775 
LogD (pH = 7.4) -0.122250855  Log P 0.02515668 
Molar Refractivity 95.5604 cm3 Polarizability 37.487896 Å3
Polar Surface Area 70.08 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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