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137102-30-8 molecular structure
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tert-butyl N-[(1S)-2-amino-1-phenylethyl]carbamate

ChemBase ID: 804233
Molecular Formular: C13H20N2O2
Molecular Mass: 236.3101
Monoisotopic Mass: 236.15247789
SMILES and InChIs

SMILES:
N(C(=O)OC(C)(C)C)[C@H](CN)c1ccccc1
Canonical SMILES:
NC[C@H](c1ccccc1)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C13H20N2O2/c1-13(2,3)17-12(16)15-11(9-14)10-7-5-4-6-8-10/h4-8,11H,9,14H2,1-3H3,(H,15,16)/t11-/m1/s1
InChIKey:
IJALRZPKODHZOR-LLVKDONJSA-N

Cite this record

CBID:804233 http://www.chembase.cn/molecule-804233.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[(1S)-2-amino-1-phenylethyl]carbamate
IUPAC Traditional name
tert-butyl N-[(1S)-2-amino-1-phenylethyl]carbamate
Synonyms
((S)-2-AMINO-1-PHENYL-ETHYL)-CARBAMIC ACID TERT-BUTYL ESTER
CAS Number
137102-30-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O21109 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O21109 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.328366  H Acceptors
H Donor LogD (pH = 5.5) -0.9672584 
LogD (pH = 7.4) 0.5090983  Log P 1.853895 
Molar Refractivity 67.0244 cm3 Polarizability 26.641174 Å3
Polar Surface Area 64.35 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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