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501015-22-1 molecular structure
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(3R)-3-{[(tert-butoxy)carbonyl]amino}-3-(4-cyanophenyl)propanoic acid

ChemBase ID: 141840
Molecular Formular: C15H18N2O4
Molecular Mass: 290.31442
Monoisotopic Mass: 290.12665707
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N[C@H](CC(=O)O)c1ccc(cc1)C#N
Canonical SMILES:
N#Cc1ccc(cc1)[C@H](NC(=O)OC(C)(C)C)CC(=O)O
InChI:
InChI=1S/C15H18N2O4/c1-15(2,3)21-14(20)17-12(8-13(18)19)11-6-4-10(9-16)5-7-11/h4-7,12H,8H2,1-3H3,(H,17,20)(H,18,19)/t12-/m1/s1
InChIKey:
PYMTTWVQVSELBI-GFCCVEGCSA-N

Cite this record

CBID:141840 http://www.chembase.cn/molecule-141840.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-(4-cyanophenyl)propanoic acid
IUPAC Traditional name
(3R)-3-[(tert-butoxycarbonyl)amino]-3-(4-cyanophenyl)propanoic acid
Synonyms
(R)-3-(Boc-amino)-3-(4-cyanophenyl)propionic acid
Boc-4-cyano-L-β-phenylalanine
(R)-Boc-4-cyano-β-Phe-OH
(R)-3-(Boc-氨基)-3-(4-氰苯基)丙酸
Boc-4-氰基-L-β-苯丙氨酸
(R)-Boc-4-氰基-β-Phe-OH
CAS Number
501015-22-1
MDL Number
MFCD03427968
PubChem SID
162236074
24847562
PubChem CID
2761739

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
12339 external link Add to cart Please log in.
Data Source Data ID
PubChem 2761739 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5723295  H Acceptors
H Donor LogD (pH = 5.5) 0.29993084 
LogD (pH = 7.4) -1.1305263  Log P 2.221971 
Molar Refractivity 75.5802 cm3 Polarizability 29.346037 Å3
Polar Surface Area 99.42 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
Empirical Formula (Hill Notation)
C15H18N2O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 12339 external link
Packaging
500 mg in poly tube

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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