Home > Compound List > Compound details
250611-12-2 molecular structure
click picture or here to close

(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-tert-butylphenyl)propanoic acid

ChemBase ID: 77318
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-/m1/s1
InChIKey:
NGWQIBYYDHXJJR-CQSZACIVSA-N

Cite this record

CBID:77318 http://www.chembase.cn/molecule-77318.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-tert-butylphenyl)propanoic acid
IUPAC Traditional name
(2R)-2-[(tert-butoxycarbonyl)amino]-3-(4-tert-butylphenyl)propanoic acid
Synonyms
4-tert-Butyl-L-phenylalanine, N-BOC protected
Boc-4-tert-butyl-D-phenylalanine
Boc-4-tert-butyl-D-Phe-OH
BOC-D-4-TERT-BUTYLPHENYLALANINE
Boc-4-叔丁基-D-苯丙氨酸
Boc-4-叔丁基-D-Phe-OH
CAS Number
250611-12-2
143415-62-7
MDL Number
MFCD02094579
MFCD02094432
PubChem SID
162042191
24845879
PubChem CID
7010402

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7010402 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% (HPLC) expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C18H27NO4 expand Show data source

DETAILS

DETAILS

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