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58438-04-3 molecular structure
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(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(naphthalen-2-yl)propanoic acid

ChemBase ID: 815861
Molecular Formular: C18H21NO4
Molecular Mass: 315.36364
Monoisotopic Mass: 315.14705816
SMILES and InChIs

SMILES:
N([C@@H](Cc1ccc2c(cccc2)c1)C(=O)O)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ccc2c(c1)cccc2
InChI:
InChI=1S/C18H21NO4/c1-18(2,3)23-17(22)19-15(16(20)21)11-12-8-9-13-6-4-5-7-14(13)10-12/h4-10,15H,11H2,1-3H3,(H,19,22)(H,20,21)/t15-/m0/s1
InChIKey:
URKWHOVNPHQQTM-HNNXBMFYSA-N

Cite this record

CBID:815861 http://www.chembase.cn/molecule-815861.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-2-yl)propanoic acid
IUPAC Traditional name
(2S)-2-[(tert-butoxycarbonyl)amino]-3-(naphthalen-2-yl)propanoic acid
Synonyms
BOC-3-(2-NAPHTHYL)-L-ALANINE
CAS Number
58438-04-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O38910 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O38910 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1790338  H Acceptors
H Donor LogD (pH = 5.5) 2.2206411 
LogD (pH = 7.4) 0.5115769  Log P 3.559189 
Molar Refractivity 86.4395 cm3 Polarizability 34.967594 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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