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114873-13-1 molecular structure
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(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(3,4-dichlorophenyl)propanoic acid

ChemBase ID: 38946
Molecular Formular: C14H17Cl2NO4
Molecular Mass: 334.19508
Monoisotopic Mass: 333.05346339
SMILES and InChIs

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

Cite this record

CBID:38946 http://www.chembase.cn/molecule-38946.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-(3,4-dichlorophenyl)propanoic acid
IUPAC Traditional name
(2R)-2-[(tert-butoxycarbonyl)amino]-3-(3,4-dichlorophenyl)propanoic acid
Synonyms
3,4-Dichloro-D-phenylalanine, N-BOC protected
Boc-3,4-dichloro-D-phenylalanine
Boc-D-Phe(3,4-Cl2)-OH
Boc-D-Phe(3,4-Cl2)-OH
N-Boc-3,4-dichloro-D-phenylalanine
Boc-3,4-dichloro-D-phenylalanine
Boc-D-3,4-二氯苯丙氨酸
N-Boc-3,4-二氯-D-苯基丙氨酸
CAS Number
114873-13-1
MDL Number
MFCD00151887
Beilstein Number
8428163
PubChem SID
161002253
24849027
PubChem CID
7015811

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6229305  H Acceptors
H Donor LogD (pH = 5.5) 1.9045693 
LogD (pH = 7.4) 0.44289935  Log P 3.7778018 
Molar Refractivity 79.5989 cm3 Polarizability 31.380808 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
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (TLC) expand Show data source
95% expand Show data source
Empirical Formula (Hill Notation)
C14H17Cl2NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 15041 external link
Packaging
1 g in poly tube
5 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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