-
(2S)-3-(1-benzothiophen-3-yl)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
-
ChemBase ID:
38543
-
Molecular Formular:
C16H19NO4S
-
Molecular Mass:
321.39136
-
Monoisotopic Mass:
321.10347909
-
SMILES and InChIs
SMILES:
c1ccc2c(c1)c(cs2)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1csc2c1cccc2
InChI:
InChI=1S/C16H19NO4S/c1-16(2,3)21-15(20)17-12(14(18)19)8-10-9-22-13-7-5-4-6-11(10)13/h4-7,9,12H,8H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKey:
MURVSBJYXHTRJQ-LBPRGKRZSA-N
-
Cite this record
CBID:38543 http://www.chembase.cn/molecule-38543.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(2S)-3-(1-benzothiophen-3-yl)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
|
|
|
IUPAC Traditional name
|
(2S)-3-(1-benzothiophen-3-yl)-2-[(tert-butoxycarbonyl)amino]propanoic acid
|
|
|
Synonyms
|
Boc-3-(3-benzothienyl)-L-alanine
|
Boc-β-(3-benzothienyl)-Ala-OH
|
3-Benzo[b]thiophen-3-yl-D-alanine, N-BOC protected
|
Boc-beta-(3-benzothienyl)-L-alanine
|
Boc-3-(3-苯并噻吩)-L-丙氨酸
|
Boc-β-(3-苯并噻吩)-Ala-OH
|
|
|
CAS Number
|
|
MDL Number
|
MFCD00079679
|
MFCD00237538
|
|
|
Beilstein Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
4.565378
|
H Acceptors
|
3
|
H Donor
|
2
|
LogD (pH = 5.5)
|
2.4644578
|
LogD (pH = 7.4)
|
0.6903514
|
Log P
|
3.4457371
|
Molar Refractivity
|
83.3294 cm3
|
Polarizability
|
33.64597 Å3
|
Polar Surface Area
|
75.63 Å2
|
Rotatable Bonds
|
6
|
Lipinski's Rule of Five
|
true
|
DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent