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1168-87-2 molecular structure
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4-nitrophenyl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate

ChemBase ID: 287550
Molecular Formular: C17H16N2O6
Molecular Mass: 344.31874
Monoisotopic Mass: 344.10083624
SMILES and InChIs

SMILES:
O=[N+]([O-])c1ccc(OC(=O)[C@H](C)NC(=O)OCc2ccccc2)cc1
Canonical SMILES:
C[C@@H](C(=O)Oc1ccc(cc1)[N+](=O)[O-])NC(=O)OCc1ccccc1
InChI:
InChI=1S/C17H16N2O6/c1-12(18-17(21)24-11-13-5-3-2-4-6-13)16(20)25-15-9-7-14(8-10-15)19(22)23/h2-10,12H,11H2,1H3,(H,18,21)/t12-/m0/s1
InChIKey:
SXWWICLSRXPNNW-LBPRGKRZSA-N

Cite this record

CBID:287550 http://www.chembase.cn/molecule-287550.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-nitrophenyl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate
IUPAC Traditional name
4-nitrophenyl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate
Synonyms
Z-Ala-ONp
CAS Number
1168-87-2
MDL Number
MFCD00038118
PubChem SID
180673081
PubChem CID
7021878

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD156819 Please log in.
Data Source Data ID
PubChem 7021878 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.609211  H Acceptors
H Donor LogD (pH = 5.5) 3.3277361 
LogD (pH = 7.4) 3.3277338  Log P 3.3277361 
Molar Refractivity 87.0445 cm3 Polarizability 33.709328 Å3
Polar Surface Area 107.77 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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