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59587-94-9 molecular structure
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(4S)-4-{[(tert-butoxy)carbonyl]amino}-5-oxo-5-phenoxypentanoic acid

ChemBase ID: 151876
Molecular Formular: C16H21NO6
Molecular Mass: 323.34104
Monoisotopic Mass: 323.1368874
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N[C@@H](CCC(=O)O)C(=O)Oc1ccccc1
Canonical SMILES:
O=C([C@@H](NC(=O)OC(C)(C)C)CCC(=O)O)Oc1ccccc1
InChI:
InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(9-10-13(18)19)14(20)22-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,18,19)/t12-/m0/s1
InChIKey:
UUGORLVQLJSWBX-LBPRGKRZSA-N

Cite this record

CBID:151876 http://www.chembase.cn/molecule-151876.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S)-4-{[(tert-butoxy)carbonyl]amino}-5-oxo-5-phenoxypentanoic acid
IUPAC Traditional name
(4S)-4-[(tert-butoxycarbonyl)amino]-5-oxo-5-phenoxypentanoic acid
Synonyms
Boc-L-glutamic acid 1-phenyl ester
Boc-Glu-OPh
Boc-L-谷氨酸-1-苯酯
CAS Number
59587-94-9
MDL Number
MFCD00057953
Beilstein Number
7340685
PubChem SID
162246022
24849094
PubChem CID
6453829

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
15115 external link Add to cart Please log in.
Data Source Data ID
PubChem 6453829 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.108442  H Acceptors
H Donor LogD (pH = 5.5) 0.95839906 
LogD (pH = 7.4) -0.7295262  Log P 2.3640878 
Molar Refractivity 80.7074 cm3 Polarizability 31.990805 Å3
Polar Surface Area 101.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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
Purity
≥98.0% (TLC) expand Show data source
Empirical Formula (Hill Notation)
C16H21NO6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 15115 external link
Packaging
1 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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