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885275-82-1 | 2-(4-(tert-Butoxycarbonyl)-1,4-diazepan-1-yl)-2-(furan-2-yl)acetic acid
CAS No: 885275-82-1 Catalog No: AG0047K2 MDL No:MFCD04115166
Product Description
Catalog Number:
AG0047K2
Chemical Name:
2-(4-(tert-Butoxycarbonyl)-1,4-diazepan-1-yl)-2-(furan-2-yl)acetic acid
CAS Number:
885275-82-1
Molecular Formula:
C16H24N2O5
Molecular Weight:
324.3722
MDL Number:
MFCD04115166
IUPAC Name:
2-(furan-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]acetic acid
InChI:
InChI=1S/C16H24N2O5/c1-16(2,3)23-15(21)18-8-5-7-17(9-10-18)13(14(19)20)12-6-4-11-22-12/h4,6,11,13H,5,7-10H2,1-3H3,(H,19,20)
InChI Key:
OPLSAKPKNAYAOR-UHFFFAOYSA-N
SMILES:
O=C(N1CCCN(CC1)C(c1ccco1)C(=O)O)OC(C)(C)C
Properties
Complexity:
435
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
324.169g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
324.377g/mol
Monoisotopic Mass:
324.169g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
83.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.6
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