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164332-31-1 molecular structure
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(2R)-3-(4-aminophenyl)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid

ChemBase ID: 38977
Molecular Formular: C14H20N2O4
Molecular Mass: 280.3196
Monoisotopic Mass: 280.14230713
SMILES and InChIs

SMILES:
c1(ccc(cc1)C[C@H](C(=O)O)NC(=O)OC(C)(C)C)N
Canonical SMILES:
OC(=O)[C@@H](Cc1ccc(cc1)N)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C14H20N2O4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-4-6-10(15)7-5-9/h4-7,11H,8,15H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1
InChIKey:
NDMVQEZKACRLDP-LLVKDONJSA-N

Cite this record

CBID:38977 http://www.chembase.cn/molecule-38977.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-3-(4-aminophenyl)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
IUPAC Traditional name
(2R)-3-(4-aminophenyl)-2-[(tert-butoxycarbonyl)amino]propanoic acid
Synonyms
4-Amino-D-phenylalanine, N-BOC protected
Boc-4-amino-D-phenylalanine
CAS Number
164332-31-1
164332-89-2
MDL Number
MFCD00236818
PubChem SID
161002284
PubChem CID
7019658

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7019658 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8121645  H Acceptors
H Donor LogD (pH = 5.5) 0.3272305 
LogD (pH = 7.4) -1.3449813  Log P 1.1127387 
Molar Refractivity 74.6897 cm3 Polarizability 28.65538 Å3
Polar Surface Area 101.65 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
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

INTERNET

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