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219297-10-6 molecular structure
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(3R)-3-{[(tert-butoxy)carbonyl]amino}-4-(naphthalen-2-yl)butanoic acid

ChemBase ID: 39297
Molecular Formular: C19H23NO4
Molecular Mass: 329.39022
Monoisotopic Mass: 329.16270822
SMILES and InChIs

SMILES:
c1ccc2c(c1)cc(cc2)C[C@H](CC(=O)O)NC(=O)OC(C)(C)C
Canonical SMILES:
OC(=O)C[C@@H](Cc1ccc2c(c1)cccc2)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C19H23NO4/c1-19(2,3)24-18(23)20-16(12-17(21)22)11-13-8-9-14-6-4-5-7-15(14)10-13/h4-10,16H,11-12H2,1-3H3,(H,20,23)(H,21,22)/t16-/m1/s1
InChIKey:
RKULNBHGHIPRGC-MRXNPFEDSA-N

Cite this record

CBID:39297 http://www.chembase.cn/molecule-39297.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-3-{[(tert-butoxy)carbonyl]amino}-4-(naphthalen-2-yl)butanoic acid
IUPAC Traditional name
(3R)-3-[(tert-butoxycarbonyl)amino]-4-(naphthalen-2-yl)butanoic acid
Synonyms
Boc-(R)-3-amino-4-(2-naphthyl)-butyric acid
Boc-D-β-2-Homonal-OH
Boc-4-(2-naphthyl)-D-β-homoalanine
(R)-3-(Boc-amino)-4-(2-naphthyl)butyric acid
Boc-4-(2-萘基)-D-β-高丙氨酸
(R)-3-(Boc-氨基)-4-(2-萘基)丁酸
CAS Number
219297-10-6
MDL Number
MFCD01076283
PubChem SID
24886534
161002604
PubChem CID
7021578

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7021578 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.628445  H Acceptors
H Donor LogD (pH = 5.5) 2.7186396 
LogD (pH = 7.4) 0.9416198  Log P 3.6440127 
Molar Refractivity 91.0638 cm3 Polarizability 36.810204 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT 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
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
Linear Formula
C10H7CH2CH[NHCO2C(CH3)3]CH2CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 73300 external link
Packaging
500 mg in poly tube

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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