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499995-76-5 molecular structure
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(3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(2-methoxyphenyl)propanoic acid

ChemBase ID: 813443
Molecular Formular: C15H21NO5
Molecular Mass: 295.33094
Monoisotopic Mass: 295.14197278
SMILES and InChIs

SMILES:
C(=O)(C[C@@H](c1c(cccc1)OC)NC(=O)OC(C)(C)C)O
Canonical SMILES:
COc1ccccc1[C@@H](NC(=O)OC(C)(C)C)CC(=O)O
InChI:
InChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16-11(9-13(17)18)10-7-5-6-8-12(10)20-4/h5-8,11H,9H2,1-4H3,(H,16,19)(H,17,18)/t11-/m0/s1
InChIKey:
HTVHHPNRENCUJY-NSHDSACASA-N

Cite this record

CBID:813443 http://www.chembase.cn/molecule-813443.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-(2-methoxyphenyl)propanoic acid
IUPAC Traditional name
(3S)-3-[(tert-butoxycarbonyl)amino]-3-(2-methoxyphenyl)propanoic acid
Synonyms
BOC-(S)-3-AMINO-3-(2-METHOXY-PHENYL)-PROPIONIC ACID
CAS Number
499995-76-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O34997 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O34997 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.268039  H Acceptors
H Donor LogD (pH = 5.5) 0.9536868 
LogD (pH = 7.4) -0.7778258  Log P 2.2082036 
Molar Refractivity 76.3218 cm3 Polarizability 30.038202 Å3
Polar Surface Area 84.86 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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