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85317-52-8 molecular structure
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methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate

ChemBase ID: 811846
Molecular Formular: C10H12N2O4
Molecular Mass: 224.21328
Monoisotopic Mass: 224.07970687
SMILES and InChIs

SMILES:
N[C@@H](Cc1ccc(cc1)[N+](=O)[O-])C(=O)OC
Canonical SMILES:
COC(=O)[C@H](Cc1ccc(cc1)[N+](=O)[O-])N
InChI:
InChI=1S/C10H12N2O4/c1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15/h2-5,9H,6,11H2,1H3/t9-/m0/s1
InChIKey:
FUFUQQWIXMPZFU-VIFPVBQESA-N

Cite this record

CBID:811846 http://www.chembase.cn/molecule-811846.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
IUPAC Traditional name
methyl 4-nitrophenylalaninate
Synonyms
4-NITRO-PHENYLALANINE METHYL ESTER
CAS Number
85317-52-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O31289 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O31289 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.23028962  LogD (pH = 7.4) 1.0476173 
Log P 1.1634933  Molar Refractivity 56.2059 cm3
Polarizability 21.903345 Å3 Polar Surface Area 95.46 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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