-
(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
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
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
3.8043802
|
H Acceptors
|
4
|
H Donor
|
2
|
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
|
6
|
Lipinski's Rule of Five
|
true
|
DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent