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161453-37-8 molecular structure
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(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(isoquinolin-3-yl)propanoic acid

ChemBase ID: 140512
Molecular Formular: C17H20N2O4
Molecular Mass: 316.3517
Monoisotopic Mass: 316.14230713
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N[C@@H](Cc1cc2ccccc2cn1)C(=O)O
Canonical SMILES:
O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ncc2c(c1)cccc2
InChI:
InChI=1S/C17H20N2O4/c1-17(2,3)23-16(22)19-14(15(20)21)9-13-8-11-6-4-5-7-12(11)10-18-13/h4-8,10,14H,9H2,1-3H3,(H,19,22)(H,20,21)/t14-/m0/s1
InChIKey:
CHNLRODZPDTMRV-AWEZNQCLSA-N

Cite this record

CBID:140512 http://www.chembase.cn/molecule-140512.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(isoquinolin-3-yl)propanoic acid
IUPAC Traditional name
(2S)-2-[(tert-butoxycarbonyl)amino]-3-(isoquinolin-3-yl)propanoic acid
Synonyms
(S)-2-(Boc-amino)-3-(2-quinolyl)propionic acid
Boc-3-(2-quinolyl)-L-alanine
Boc-β-(2-quinolyl)-Ala-OH
(S)-2-(Boc-氨基)-3-(2-喹啉基)丙酸
Boc-3-(2-喹啉基)-L-丙氨酸
Boc-β-2-quinolyl)-Ala-OH
CAS Number
161453-37-8
PubChem SID
162234756
PubChem CID
71310448

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
670456 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310448 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8043802  H Acceptors
H Donor LogD (pH = 5.5) 0.7524483 
LogD (pH = 7.4) -0.818133  Log P 1.3676721 
Molar Refractivity 83.7048 cm3 Polarizability 34.077873 Å3
Polar Surface Area 88.52 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% expand Show data source
Empirical Formula (Hill Notation)
C17H20N2O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 670456 external link
Packaging
500 mg in poly tube

REFERENCES

REFERENCES

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PATENTS

PATENTS

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