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2483-49-0 molecular structure
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4-nitrophenyl (2S)-2-{[(tert-butoxy)carbonyl]amino}propanoate

ChemBase ID: 102304
Molecular Formular: C14H18N2O6
Molecular Mass: 310.30252
Monoisotopic Mass: 310.11648631
SMILES and InChIs

SMILES:
C[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc(cc1)[N+](=O)[O-]
Canonical SMILES:
C[C@@H](C(=O)Oc1ccc(cc1)[N+](=O)[O-])NC(=O)OC(C)(C)C
InChI:
InChI=1S/C14H18N2O6/c1-9(15-13(18)22-14(2,3)4)12(17)21-11-7-5-10(6-8-11)16(19)20/h5-9H,1-4H3,(H,15,18)/t9-/m0/s1
InChIKey:
SUHFNHHZORGDFI-VIFPVBQESA-N

Cite this record

CBID:102304 http://www.chembase.cn/molecule-102304.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-nitrophenyl (2S)-2-{[(tert-butoxy)carbonyl]amino}propanoate
IUPAC Traditional name
4-nitrophenyl (2S)-2-[(tert-butoxycarbonyl)amino]propanoate
Synonyms
Boc-L-alanine 4-nitrophenyl ester
Boc-Ala-ONp
N-α-t-BOC-L-ALANINE-p-NITROPHENYL ESTER
Boc-L-丙氨酸-4-硝基苯酯
CAS Number
2483-49-0
EC Number
219-621-5
MDL Number
MFCD00038117
Beilstein Number
1892073
PubChem SID
24849040
162088183
PubChem CID
7021877

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7021877 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.505141  H Acceptors
H Donor LogD (pH = 5.5) 2.6572227 
LogD (pH = 7.4) 2.6572196  Log P 2.6572227 
Molar Refractivity 77.2417 cm3 Polarizability 29.696312 Å3
Polar Surface Area 110.45 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥96.0% (HPLC) expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C14H18N2O6 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 15052 external link
Packaging
5 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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