Home > Compound List > Compound details
199942-74-0 molecular structure
click picture or here to close

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

ChemBase ID: 141831
Molecular Formular: C14H18ClNO4
Molecular Mass: 299.75002
Monoisotopic Mass: 299.09243574
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N[C@H](CC(=O)O)c1ccc(cc1)Cl
Canonical SMILES:
OC(=O)C[C@H](c1ccc(cc1)Cl)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C14H18ClNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1
InChIKey:
ZPXVKCUGZBGIBW-LLVKDONJSA-N

Cite this record

CBID:141831 http://www.chembase.cn/molecule-141831.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-3-{[(tert-butoxy)carbonyl]amino}-3-(4-chlorophenyl)propanoic acid
IUPAC Traditional name
(3R)-3-[(tert-butoxycarbonyl)amino]-3-(4-chlorophenyl)propanoic acid
Synonyms
(R)-3-(Boc-amino)-3-(4-chlorophenyl)propionic acid
Boc-4-chloro-L-β-phenylalanine
(R)-Boc-4-chloro-β-Phe-OH
(R)-3-tert-Butoxycarbonylamino-3-(4-chlorophenyl)propionic acid
BOC-(R)-3-AMINO-3-(4-CHLOROPHENYL)PROPIONIC ACID
(R)-3-(Boc-氨基)-3-(4-氯苯基)丙酸
Boc-4-氯-L-β-苯丙氨酸
(R)-Boc-4-氯-β-Phe-OH
CAS Number
199942-74-0
479064-93-2
MDL Number
MFCD03427960
PubChem SID
24882181
162236065
PubChem CID
2761722

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2761722 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.257534  H Acceptors
H Donor LogD (pH = 5.5) 1.7055259 
LogD (pH = 7.4) -0.023578051  Log P 2.9699194 
Molar Refractivity 74.6634 cm3 Polarizability 29.411491 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
95+% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C14H18ClNO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 61902 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