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270062-98-1 molecular structure
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2-[(3S)-2-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]acetic acid

ChemBase ID: 39325
Molecular Formular: C16H21NO4
Molecular Mass: 291.34224
Monoisotopic Mass: 291.14705816
SMILES and InChIs

SMILES:
c1ccc2c(c1)C[C@H](N(C2)C(=O)OC(C)(C)C)CC(=O)O
Canonical SMILES:
OC(=O)C[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C
InChI:
InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-10-12-7-5-4-6-11(12)8-13(17)9-14(18)19/h4-7,13H,8-10H2,1-3H3,(H,18,19)/t13-/m0/s1
InChIKey:
ZQBQAMXKTHNSQM-ZDUSSCGKSA-N

Cite this record

CBID:39325 http://www.chembase.cn/molecule-39325.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(3S)-2-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]acetic acid
IUPAC Traditional name
[(3S)-2-(tert-butoxycarbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
Synonyms
Boc-(S)-1,2,3,4-tetrahydro-isoquinoline-3-acetic acid
CAS Number
270062-98-1
MDL Number
MFCD01861031
PubChem SID
161002632
PubChem CID
2761615

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 2761615 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.4618554  H Acceptors
H Donor LogD (pH = 5.5) 1.5546335 
LogD (pH = 7.4) -0.21012686  Log P 2.6294394 
Molar Refractivity 78.0649 cm3 Polarizability 30.444273 Å3
Polar Surface Area 66.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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