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114873-04-0 molecular structure
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(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(2,4-dichlorophenyl)propanoic acid

ChemBase ID: 813577
Molecular Formular: C14H17Cl2NO4
Molecular Mass: 334.19508
Monoisotopic Mass: 333.05346339
SMILES and InChIs

SMILES:
N([C@H](Cc1c(cc(cc1)Cl)Cl)C(=O)O)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)N[C@@H](C(=O)O)Cc1ccc(cc1Cl)Cl
InChI:
InChI=1S/C14H17Cl2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)6-8-4-5-9(15)7-10(8)16/h4-5,7,11H,6H2,1-3H3,(H,17,20)(H,18,19)/t11-/m1/s1
InChIKey:
KSDWBXFRQWMWHO-LLVKDONJSA-N

Cite this record

CBID:813577 http://www.chembase.cn/molecule-813577.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(2,4-dichlorophenyl)propanoic acid
IUPAC Traditional name
(2R)-2-[(tert-butoxycarbonyl)amino]-3-(2,4-dichlorophenyl)propanoic acid
Synonyms
BOC-D-2,4-DICHLOROPHENYLALANINE
CAS Number
114873-04-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O35426 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O35426 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6255481  H Acceptors
H Donor LogD (pH = 5.5) 1.9070958 
LogD (pH = 7.4) 0.4438463  Log P 3.7778018 
Molar Refractivity 79.5989 cm3 Polarizability 31.356306 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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