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55533-24-9 molecular structure
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(2S)-3-(4-aminophenyl)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid

ChemBase ID: 797630
Molecular Formular: C14H20N2O4
Molecular Mass: 280.3196
Monoisotopic Mass: 280.14230713
SMILES and InChIs

SMILES:
N([C@@H](Cc1ccc(cc1)N)C(=O)O)C(=O)OC(C)(C)C
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-/m0/s1
InChIKey:
NDMVQEZKACRLDP-NSHDSACASA-N

Cite this record

CBID:797630 http://www.chembase.cn/molecule-797630.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-3-(4-aminophenyl)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
IUPAC Traditional name
(2S)-3-(4-aminophenyl)-2-[(tert-butoxycarbonyl)amino]propanoic acid
Synonyms
Boc-L-4-Aminophenylalanine
CAS Number
55533-24-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O9240 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O9240 external link Add to cart Please log in.
Data Source Data ID

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

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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