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80102-25-6 molecular structure
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(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(3-chlorophenyl)propanoic acid

ChemBase ID: 38957
Molecular Formular: C14H18ClNO4
Molecular Mass: 299.75002
Monoisotopic Mass: 299.09243574
SMILES and InChIs

SMILES:
c1c(cc(cc1)C[C@H](C(=O)O)NC(=O)OC(C)(C)C)Cl
Canonical SMILES:
O=C(OC(C)(C)C)N[C@@H](C(=O)O)Cc1cccc(c1)Cl
InChI:
InChI=1S/C14H18ClNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-5-4-6-10(15)7-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1
InChIKey:
RCZHBTHQISEPPP-LLVKDONJSA-N

Cite this record

CBID:38957 http://www.chembase.cn/molecule-38957.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-(3-chlorophenyl)propanoic acid
IUPAC Traditional name
(2R)-2-[(tert-butoxycarbonyl)amino]-3-(3-chlorophenyl)propanoic acid
Synonyms
3-Chloro-L-phenylalanine, N-BOC protected
Boc-3-chloro-D-phenylalanine
Boc-3-chloro-D-phenylalanine
Boc-D-Phe(3-Cl)-OH
Boc-D-3-氯苯丙氨酸
CAS Number
80102-25-6
114873-03-9
MDL Number
MFCD00672515
MFCD00672516
PubChem SID
161002264
PubChem CID
7020827

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7020827 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8247204  H Acceptors
H Donor LogD (pH = 5.5) 1.4954337 
LogD (pH = 7.4) -0.07709869  Log P 3.173757 
Molar Refractivity 74.7941 cm3 Polarizability 29.41421 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C14H18ClNO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 672750 external link
Packaging
1 g in poly tube

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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