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1060813-85-5 molecular structure
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2-[(2R)-4-[(tert-butoxy)carbonyl]-2-[(1H-indol-3-yl)methyl]piperazin-1-yl]acetic acid

ChemBase ID: 815250
Molecular Formular: C20H27N3O4
Molecular Mass: 373.44608
Monoisotopic Mass: 373.20015636
SMILES and InChIs

SMILES:
C(C(=O)O)N1[C@@H](CN(CC1)C(=O)OC(C)(C)C)Cc1c[nH]c2c1cccc2
Canonical SMILES:
OC(=O)CN1CCN(C[C@H]1Cc1c[nH]c2c1cccc2)C(=O)OC(C)(C)C
InChI:
InChI=1S/C20H27N3O4/c1-20(2,3)27-19(26)23-9-8-22(13-18(24)25)15(12-23)10-14-11-21-17-7-5-4-6-16(14)17/h4-7,11,15,21H,8-10,12-13H2,1-3H3,(H,24,25)/t15-/m1/s1
InChIKey:
RGVDJVNHJCUXOK-OAHLLOKOSA-N

Cite this record

CBID:815250 http://www.chembase.cn/molecule-815250.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2R)-4-[(tert-butoxy)carbonyl]-2-[(1H-indol-3-yl)methyl]piperazin-1-yl]acetic acid
IUPAC Traditional name
[(2R)-4-(tert-butoxycarbonyl)-2-(1H-indol-3-ylmethyl)piperazin-1-yl]acetic acid
Synonyms
(R)-2-(2-((1H-indol-3-yl)methyl)-4-(tert-butoxycarbonyl)piperazin-1-yl)acetic acid
CAS Number
1060813-85-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37513 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O37513 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.3921659  H Acceptors
H Donor LogD (pH = 5.5) -0.13479795 
LogD (pH = 7.4) -0.16876917  Log P -0.13454586 
Molar Refractivity 101.9475 cm3 Polarizability 40.83493 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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