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500789-01-5 molecular structure
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(3R)-3-{[(tert-butoxy)carbonyl]amino}-3-(naphthalen-2-yl)propanoic acid

ChemBase ID: 141866
Molecular Formular: C18H21NO4
Molecular Mass: 315.36364
Monoisotopic Mass: 315.14705816
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N[C@H](CC(=O)O)c1ccc2ccccc2c1
Canonical SMILES:
OC(=O)C[C@H](c1ccc2c(c1)cccc2)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C18H21NO4/c1-18(2,3)23-17(22)19-15(11-16(20)21)14-9-8-12-6-4-5-7-13(12)10-14/h4-10,15H,11H2,1-3H3,(H,19,22)(H,20,21)/t15-/m1/s1
InChIKey:
NCQJBPXXRXOIJD-OAHLLOKOSA-N

Cite this record

CBID:141866 http://www.chembase.cn/molecule-141866.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-3-{[(tert-butoxy)carbonyl]amino}-3-(naphthalen-2-yl)propanoic acid
IUPAC Traditional name
(3R)-3-[(tert-butoxycarbonyl)amino]-3-(naphthalen-2-yl)propanoic acid
Synonyms
(R)-3-(Boc-amino)-3-(2-naphthyl)propionic acid
L-Boc-3-(2-naphthyl)-β-alanine
(R)-Boc-3-(2-naphthyl)-β-Ala-OH
BOC-(R)-3-AMINO-3-(2-NAPHTHYL)-PROPIONIC ACID
(R)-3-(Boc-氨基)-3-(2-萘基)丙酸
L-Boc-3-(2-萘基)-β-丙氨酸
CAS Number
500789-01-5
MDL Number
MFCD03427953
PubChem SID
162236100
24887335
PubChem CID
7023317

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7023317 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.613782  H Acceptors
H Donor LogD (pH = 5.5) 2.4170597 
LogD (pH = 7.4) 0.64053106  Log P 3.3553514 
Molar Refractivity 86.3088 cm3 Polarizability 34.965286 Å3
Polar Surface Area 75.63 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% (HPLC) expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C18H21NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 78664 external link
Packaging
500 mg in poly tube

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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