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500770-68-3 molecular structure
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(3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(naphthalen-1-yl)propanoic acid

ChemBase ID: 812498
Molecular Formular: C18H21NO4
Molecular Mass: 315.36364
Monoisotopic Mass: 315.14705816
SMILES and InChIs

SMILES:
C(=O)(C[C@@H](c1c2ccccc2ccc1)NC(=O)OC(C)(C)C)O
Canonical SMILES:
OC(=O)C[C@@H](c1cccc2c1cccc2)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C18H21NO4/c1-18(2,3)23-17(22)19-15(11-16(20)21)14-10-6-8-12-7-4-5-9-13(12)14/h4-10,15H,11H2,1-3H3,(H,19,22)(H,20,21)/t15-/m0/s1
InChIKey:
YDSAGJMVVUBPOK-HNNXBMFYSA-N

Cite this record

CBID:812498 http://www.chembase.cn/molecule-812498.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(naphthalen-1-yl)propanoic acid
IUPAC Traditional name
(3S)-3-[(tert-butoxycarbonyl)amino]-3-(naphthalen-1-yl)propanoic acid
Synonyms
BOC-(S)-3-AMINO-3-(1-NAPHTHYL)-PROPIONIC ACID
CAS Number
500770-68-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O32699 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O32699 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.6209273  H Acceptors
H Donor LogD (pH = 5.5) 2.4233615 
LogD (pH = 7.4) 0.6465793  Log P 3.3553514 
Molar Refractivity 86.3088 cm3 Polarizability 34.966133 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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