Home > Compound List > Compound details
114873-02-8 molecular structure
click picture or here to close

(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(2-chlorophenyl)propanoic acid

ChemBase ID: 816171
Molecular Formular: C14H18ClNO4
Molecular Mass: 299.75002
Monoisotopic Mass: 299.09243574
SMILES and InChIs

SMILES:
N([C@@H](Cc1c(cccc1)Cl)C(=O)O)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ccccc1Cl
InChI:
InChI=1S/C14H18ClNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-6-4-5-7-10(9)15/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
InChIKey:
TUUQJNHCVFJMPU-NSHDSACASA-N

Cite this record

CBID:816171 http://www.chembase.cn/molecule-816171.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(2-chlorophenyl)propanoic acid
IUPAC Traditional name
(2S)-2-[(tert-butoxycarbonyl)amino]-3-(2-chlorophenyl)propanoic acid
Synonyms
BOC-L-2-CHLOROPHENYLALANINE
CAS Number
114873-02-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O40015 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O40015 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8244765  H Acceptors
H Donor LogD (pH = 5.5) 1.4951982 
LogD (pH = 7.4) -0.07721409  Log P 3.173757 
Molar Refractivity 74.7941 cm3 Polarizability 29.416647 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle