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100442-89-5 | 1-Pyrenepropanoic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-, (αS)-
CAS No: 100442-89-5 Catalog No: AG00020H MDL No:
Product Description
Catalog Number:
AG00020H
Chemical Name:
1-Pyrenepropanoic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-, (αS)-
CAS Number:
100442-89-5
Molecular Formula:
C24H23NO4
Molecular Weight:
389.4437
IUPAC Name:
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyren-1-ylpropanoic acid
InChI:
InChI=1S/C24H23NO4/c1-24(2,3)29-23(28)25-19(22(26)27)13-17-10-9-16-8-7-14-5-4-6-15-11-12-18(17)21(16)20(14)15/h4-12,19H,13H2,1-3H3,(H,25,28)(H,26,27)/t19-/m0/s1
InChI Key:
JDYATIJHVFTYFG-IBGZPJMESA-N
SMILES:
O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ccc2c3c1ccc1c3c(cc2)ccc1
Properties
Complexity:
627
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
389.163g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
389.451g/mol
Monoisotopic Mass:
389.163g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
75.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.6
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