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33305-77-0 molecular structure
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(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-nitrophenyl)propanoic acid

ChemBase ID: 795866
Molecular Formular: C14H18N2O6
Molecular Mass: 310.30252
Monoisotopic Mass: 310.11648631
SMILES and InChIs

SMILES:
N([C@@H](Cc1ccc(cc1)[N+](=O)[O-])C(=O)O)C(=O)OC(C)(C)C
Canonical SMILES:
OC(=O)[C@H](Cc1ccc(cc1)[N+](=O)[O-])NC(=O)OC(C)(C)C
InChI:
InChI=1S/C14H18N2O6/c1-14(2,3)22-13(19)15-11(12(17)18)8-9-4-6-10(7-5-9)16(20)21/h4-7,11H,8H2,1-3H3,(H,15,19)(H,17,18)/t11-/m0/s1
InChIKey:
XBQADBXCNQPHHY-NSHDSACASA-N

Cite this record

CBID:795866 http://www.chembase.cn/molecule-795866.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-nitrophenyl)propanoic acid
IUPAC Traditional name
(2S)-2-[(tert-butoxycarbonyl)amino]-3-(4-nitrophenyl)propanoic acid
Synonyms
Boc-L-4-Nitrophenylalanine
CAS Number
33305-77-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O914 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3160481  H Acceptors
H Donor LogD (pH = 5.5) 0.3420817 
LogD (pH = 7.4) -0.91295594  Log P 2.5096967 
Molar Refractivity 76.3098 cm3 Polarizability 29.477247 Å3
Polar Surface Area 118.77 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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