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1060814-22-3 molecular structure
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3-[(3R)-4-[(tert-butoxy)carbonyl]-3-[(1H-indol-3-yl)methyl]piperazin-1-yl]propanoic acid

ChemBase ID: 815315
Molecular Formular: C21H29N3O4
Molecular Mass: 387.47266
Monoisotopic Mass: 387.21580642
SMILES and InChIs

SMILES:
C(=O)(CCN1C[C@H](N(CC1)C(=O)OC(C)(C)C)Cc1c[nH]c2c1cccc2)O
Canonical SMILES:
OC(=O)CCN1CCN([C@@H](C1)Cc1c[nH]c2c1cccc2)C(=O)OC(C)(C)C
InChI:
InChI=1S/C21H29N3O4/c1-21(2,3)28-20(27)24-11-10-23(9-8-19(25)26)14-16(24)12-15-13-22-18-7-5-4-6-17(15)18/h4-7,13,16,22H,8-12,14H2,1-3H3,(H,25,26)/t16-/m1/s1
InChIKey:
SANBAMOTJSLQSQ-MRXNPFEDSA-N

Cite this record

CBID:815315 http://www.chembase.cn/molecule-815315.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(3R)-4-[(tert-butoxy)carbonyl]-3-[(1H-indol-3-yl)methyl]piperazin-1-yl]propanoic acid
IUPAC Traditional name
3-[(3R)-4-(tert-butoxycarbonyl)-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propanoic acid
Synonyms
(R)-3-(3-((1H-indol-3-yl)methyl)-4-(tert-butoxycarbonyl)piperazin-1-yl)propanoic acid
CAS Number
1060814-22-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37578 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O37578 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.386078  H Acceptors
H Donor LogD (pH = 5.5) 0.12635256 
LogD (pH = 7.4) -0.004336592  Log P 0.12371261 
Molar Refractivity 106.6469 cm3 Polarizability 42.67566 Å3
Polar Surface Area 85.87 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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