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143415-62-7 molecular structure
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(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-tert-butylphenyl)propanoic acid

ChemBase ID: 77319
Molecular Formular: C18H27NO4
Molecular Mass: 321.41128
Monoisotopic Mass: 321.19400835
SMILES and InChIs

SMILES:
N(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(cc1)C(C)(C)C)C(=O)O
Canonical SMILES:
O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ccc(cc1)C(C)(C)C
InChI:
InChI=1S/C18H27NO4/c1-17(2,3)13-9-7-12(8-10-13)11-14(15(20)21)19-16(22)23-18(4,5)6/h7-10,14H,11H2,1-6H3,(H,19,22)(H,20,21)/t14-/m0/s1
InChIKey:
NGWQIBYYDHXJJR-AWEZNQCLSA-N

Cite this record

CBID:77319 http://www.chembase.cn/molecule-77319.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-tert-butylphenyl)propanoic acid
IUPAC Traditional name
(2S)-2-[(tert-butoxycarbonyl)amino]-3-(4-tert-butylphenyl)propanoic acid
Synonyms
Boc-4-tert-butyl-L-phenylalanine
Boc-4-tert-butyl-Phe-OH
4-tert-Butyl-D-phenylalanine, N-BOC protected
Boc-4-叔丁基-L-苯丙氨酸
Boc-4-叔丁基-Phe-OH
CAS Number
143415-62-7
250611-12-2
MDL Number
MFCD02094432
MFCD02094579
PubChem SID
24885660
162042192
PubChem CID
2761485

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2761485 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.242294  H Acceptors
H Donor LogD (pH = 5.5) 2.836026 
LogD (pH = 7.4) 1.1105306  Log P 4.1147685 
Molar Refractivity 88.6552 cm3 Polarizability 34.765633 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
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% expand Show data source
Empirical Formula (Hill Notation)
C18H27NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 68184 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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