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24032-35-7 molecular structure
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(4S)-4-{[(tert-butoxy)carbonyl]amino}-5-(4-nitrophenoxy)-5-oxopentanoic acid

ChemBase ID: 155955
Molecular Formular: C16H20N2O8
Molecular Mass: 368.3386
Monoisotopic Mass: 368.12196561
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N[C@@H](CCC(=O)O)C(=O)Oc1ccc(cc1)[N+](=O)[O-]
Canonical SMILES:
O=C([C@@H](NC(=O)OC(C)(C)C)CCC(=O)O)Oc1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C16H20N2O8/c1-16(2,3)26-15(22)17-12(8-9-13(19)20)14(21)25-11-6-4-10(5-7-11)18(23)24/h4-7,12H,8-9H2,1-3H3,(H,17,22)(H,19,20)/t12-/m0/s1
InChIKey:
TXKOUVRCDMSOJZ-LBPRGKRZSA-N

Cite this record

CBID:155955 http://www.chembase.cn/molecule-155955.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-(4-nitrophenoxy)-5-oxopentanoic acid
IUPAC Traditional name
(4S)-4-[(tert-butoxycarbonyl)amino]-5-(4-nitrophenoxy)-5-oxopentanoic acid
Synonyms
L-Glutamic acid 1-(4-nitroanilide)
CAS Number
24032-35-7
EC Number
245-994-9
MDL Number
MFCD00038111
Beilstein Number
3036815
PubChem SID
162250093
24873020
PubChem CID
16213661

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
49622 external link Add to cart Please log in.
Data Source Data ID
PubChem 16213661 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7465358  H Acceptors
H Donor LogD (pH = 5.5) 0.550227 
LogD (pH = 7.4) -0.9820527  Log P 2.3040721 
Molar Refractivity 88.0321 cm3 Polarizability 34.00253 Å3
Polar Surface Area 147.75 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
184-186 °C expand Show data source
Optical Rotation
[α]20/D +80±2°, c = 1% in 5 M HCl expand Show data source
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
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (T) expand Show data source
Empirical Formula (Hill Notation)
C11H13N3O5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 49622 external link
Other Notes
Chromogenic substrate for the assay (determination of liberated 4-nitroaniline at 410 nm) of aminopeptidase A (EC 3.4.11.7)1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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