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161024-80-2 molecular structure
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(3R)-3-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoic acid

ChemBase ID: 39324
Molecular Formular: C14H19NO4
Molecular Mass: 265.30496
Monoisotopic Mass: 265.13140809
SMILES and InChIs

SMILES:
c1(ccccc1)[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)N[C@@H](c1ccccc1)CC(=O)O
InChI:
InChI=1S/C14H19NO4/c1-14(2,3)19-13(18)15-11(9-12(16)17)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17)/t11-/m1/s1
InChIKey:
JTNQFJPZRTURSI-LLVKDONJSA-N

Cite this record

CBID:39324 http://www.chembase.cn/molecule-39324.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-3-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoic acid
IUPAC Traditional name
(3R)-3-[(tert-butoxycarbonyl)amino]-3-phenylpropanoic acid
Synonyms
Boc-beta-Phe-OH
(R)-3-(Boc-amino)-3-phenylpropionic acid
Boc-L-β-phenylalanine
Boc-β-Phe-OH
(R)-3-(Boc-amino)-3-phenylpropionic acid
(R)-3-(Boc-氨基)-3-苯基丙酸
CAS Number
161024-80-2
MDL Number
MFCD01320859
Beilstein Number
5404389
PubChem SID
24846437
161002631
PubChem CID
7009108

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7009108 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.4884467  H Acceptors
H Donor LogD (pH = 5.5) 1.3152822 
LogD (pH = 7.4) -0.4524257  Log P 2.3658748 
Molar Refractivity 69.8586 cm3 Polarizability 27.496412 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
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
≥96.0% (HPLC) expand Show data source
95% expand Show data source
Empirical Formula (Hill Notation)
C14H19NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 09794 external link
Application
Boc-L-β-Phenylalanine is an N-terminal protected amino acid used in solid-phase peptide synthesis (SPPS) to make peptides containing β-phenylalanine residues.
Biochem/physiol Actions
Boc-L-β-phenylalanine may be useful in the synthesis of anti-microbial β-peptides.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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