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500770-82-1 | (S)-3-((tert-Butoxycarbonyl)amino)-3-(4-cyanophenyl)propanoic acid
CAS No: 500770-82-1 Catalog No: AG003CN7 MDL No:MFCD03427930
Product Description
Catalog Number:
AG003CN7
Chemical Name:
(S)-3-((tert-Butoxycarbonyl)amino)-3-(4-cyanophenyl)propanoic acid
CAS Number:
500770-82-1
Molecular Formula:
C15H18N2O4
Molecular Weight:
290.3144
MDL Number:
MFCD03427930
IUPAC Name:
(3S)-3-(4-cyanophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
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-/m0/s1
InChI Key:
PYMTTWVQVSELBI-LBPRGKRZSA-N
SMILES:
N#Cc1ccc(cc1)[C@@H](NC(=O)OC(C)(C)C)CC(=O)O
Properties
Complexity:
425
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
290.127g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
290.319g/mol
Monoisotopic Mass:
290.127g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
99.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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