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57292-44-1 molecular structure
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(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-chlorophenyl)propanoic acid

ChemBase ID: 38985
Molecular Formular: C14H18ClNO4
Molecular Mass: 299.75002
Monoisotopic Mass: 299.09243574
SMILES and InChIs

SMILES:
c1(ccc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)Cl
Canonical SMILES:
OC(=O)[C@H](Cc1ccc(cc1)Cl)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C14H18ClNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
InChIKey:
BETBOAZCLSJOBQ-NSHDSACASA-N

Cite this record

CBID:38985 http://www.chembase.cn/molecule-38985.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-chlorophenyl)propanoic acid
IUPAC Traditional name
(2S)-2-[(tert-butoxycarbonyl)amino]-3-(4-chlorophenyl)propanoic acid
Synonyms
Boc-4-chloro-L-phenylalanine
Boc-Phe(4-Cl)-OH
4-Chloro-D-phenylalanine, N-BOC protected
Boc-4-chloro-L-phenylalanine
Boc-L-4-氯苯丙氨酸
CAS Number
57292-44-1
68090-88-0
MDL Number
MFCD00057808
MFCD00076978
Beilstein Number
4261946
PubChem SID
161002292
24849466
PubChem CID
2734499

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2734499 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8247254  H Acceptors
H Donor LogD (pH = 5.5) 1.4954386 
LogD (pH = 7.4) -0.07709631  Log P 3.173757 
Molar Refractivity 74.7941 cm3 Polarizability 29.413805 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
~110 °C expand Show data source
Optical Rotation
[α]20/D +26±3°, c = 1% in ethyl acetate expand Show data source
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
≥96.0% (TLC) expand Show data source
Empirical Formula (Hill Notation)
C14H18ClNO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 15472 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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