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1240582-53-9 molecular structure
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3-[(2S)-4-[(tert-butoxy)carbonyl]-2-(propan-2-yl)piperazin-1-yl]propanoic acid

ChemBase ID: 815275
Molecular Formular: C15H28N2O4
Molecular Mass: 300.39382
Monoisotopic Mass: 300.20490739
SMILES and InChIs

SMILES:
C(=O)(CCN1[C@H](CN(CC1)C(=O)OC(C)(C)C)C(C)C)O
Canonical SMILES:
OC(=O)CCN1CCN(C[C@@H]1C(C)C)C(=O)OC(C)(C)C
InChI:
InChI=1S/C15H28N2O4/c1-11(2)12-10-17(14(20)21-15(3,4)5)9-8-16(12)7-6-13(18)19/h11-12H,6-10H2,1-5H3,(H,18,19)/t12-/m1/s1
InChIKey:
GAMBPCZKVGTJBQ-GFCCVEGCSA-N

Cite this record

CBID:815275 http://www.chembase.cn/molecule-815275.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(2S)-4-[(tert-butoxy)carbonyl]-2-(propan-2-yl)piperazin-1-yl]propanoic acid
IUPAC Traditional name
3-[(2S)-4-(tert-butoxycarbonyl)-2-isopropylpiperazin-1-yl]propanoic acid
Synonyms
(S)-3-(4-(tert-butoxycarbonyl)-2-isopropylpiperazin-1-yl)propanoic acid
CAS Number
1240582-53-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37538 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 3.4641802  H Acceptors
H Donor LogD (pH = 5.5) -0.7624169 
LogD (pH = 7.4) -0.8080581  Log P -0.76160145 
Molar Refractivity 79.937 cm3 Polarizability 31.604488 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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