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943322-87-0 molecular structure
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tert-butyl N-[(2S)-2-amino-2-phenylethyl]carbamate

ChemBase ID: 291650
Molecular Formular: C13H20N2O2
Molecular Mass: 236.3101
Monoisotopic Mass: 236.15247789
SMILES and InChIs

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

Cite this record

CBID:291650 http://www.chembase.cn/molecule-291650.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[(2S)-2-amino-2-phenylethyl]carbamate
IUPAC Traditional name
tert-butyl N-[(2S)-2-amino-2-phenylethyl]carbamate
Synonyms
(S)-tert-Butyl (2-amino-2-phenylethyl)carbamate
CAS Number
943322-87-0
MDL Number
MFCD07374339
PubChem SID
180677181
PubChem CID
40638945

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD231685 Please log in.
Data Source Data ID
PubChem 40638945 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.078611  H Acceptors
H Donor LogD (pH = 5.5) -0.966111 
LogD (pH = 7.4) 0.51187515  Log P 1.853895 
Molar Refractivity 67.0244 cm3 Polarizability 26.641275 Å3
Polar Surface Area 64.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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