Home > Compound List > Compound details
270065-80-0 molecular structure
click picture or here to close

(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-[4-(trifluoromethyl)phenyl]butanoic acid

ChemBase ID: 39354
Molecular Formular: C16H20F3NO4
Molecular Mass: 347.3295096
Monoisotopic Mass: 347.13444279
SMILES and InChIs

SMILES:
c1c(ccc(c1)C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)C(F)(F)F
Canonical SMILES:
OC(=O)C[C@H](Cc1ccc(cc1)C(F)(F)F)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C16H20F3NO4/c1-15(2,3)24-14(23)20-12(9-13(21)22)8-10-4-6-11(7-5-10)16(17,18)19/h4-7,12H,8-9H2,1-3H3,(H,20,23)(H,21,22)/t12-/m0/s1
InChIKey:
UKFKHDUXBBWVHB-LBPRGKRZSA-N

Cite this record

CBID:39354 http://www.chembase.cn/molecule-39354.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-[4-(trifluoromethyl)phenyl]butanoic acid
IUPAC Traditional name
(3S)-3-[(tert-butoxycarbonyl)amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid
Synonyms
(S)-3-(Boc-amino)-4-[4-(trifluoromethyl)phenyl]butyric acid
Boc-4-(trifluoromethyl)-L-β-homophenylalanine
(S)-Boc-2-(trifluoromethyl)-β-Homophe-OH
Boc-(S)-3-amino-4-(4-trifluoromethylphenyl)-butyric acid
(S)-3-(Boc-氨基)-4-[4-(三氟甲基)苯基]丁酸
Boc-4-(三氟甲基)-L-β-高苯丙氨酸
CAS Number
270065-80-0
MDL Number
MFCD01861070
PubChem SID
24889012
161002661
PubChem CID
2761667

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2761667 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.4921474  H Acceptors
H Donor LogD (pH = 5.5) 2.485152 
LogD (pH = 7.4) 0.71706367  Log P 3.5323844 
Molar Refractivity 80.5873 cm3 Polarizability 30.558146 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
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)
C16H20F3NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 87943 external link
Packaging
500 mg in poly tube

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle