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55447-002 molecular structure
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(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(naphthalen-1-yl)propanoic acid

ChemBase ID: 38535
Molecular Formular: C18H21NO4
Molecular Mass: 315.36364
Monoisotopic Mass: 315.14705816
SMILES and InChIs

SMILES:
c1ccc2c(c1)c(ccc2)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1cccc2c1cccc2
InChI:
InChI=1S/C18H21NO4/c1-18(2,3)23-17(22)19-15(16(20)21)11-13-9-6-8-12-7-4-5-10-14(12)13/h4-10,15H,11H2,1-3H3,(H,19,22)(H,20,21)/t15-/m0/s1
InChIKey:
KHHIGWRTNILXLL-HNNXBMFYSA-N

Cite this record

CBID:38535 http://www.chembase.cn/molecule-38535.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(naphthalen-1-yl)propanoic acid
IUPAC Traditional name
(2S)-2-[(tert-butoxycarbonyl)amino]-3-(naphthalen-1-yl)propanoic acid
Synonyms
3-Naphth-1-yl-L-alanine, N-BOC protected
Boc-1-Nal-OH
Boc-3-(1-naphthyl)-L-alanine
Boc-1-Nal-OH
Boc-3-(1-萘基)-L-丙氨酸
CAS Number
55447-002
55447-00-2
MDL Number
MFCD00085377
Beilstein Number
3561332
PubChem SID
161001842
24849345
PubChem CID
7021841

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7021841 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.182688  H Acceptors
H Donor LogD (pH = 5.5) 2.2241063 
LogD (pH = 7.4) 0.51402855  Log P 3.559189 
Molar Refractivity 86.4395 cm3 Polarizability 34.968025 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
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
≥97.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C18H21NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 15347 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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