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885275-85-4 | 2-(4-(tert-Butoxycarbonyl)-1,4-diazepan-1-yl)-2-(thiophen-3-yl)acetic acid
CAS No: 885275-85-4 Catalog No: AG0047EI MDL No:MFCD04115167
Product Description
Catalog Number:
AG0047EI
Chemical Name:
2-(4-(tert-Butoxycarbonyl)-1,4-diazepan-1-yl)-2-(thiophen-3-yl)acetic acid
CAS Number:
885275-85-4
Molecular Formula:
C16H24N2O4S
Molecular Weight:
340.4378
MDL Number:
MFCD04115167
IUPAC Name:
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-thiophen-3-ylacetic acid
InChI:
InChI=1S/C16H24N2O4S/c1-16(2,3)22-15(21)18-7-4-6-17(8-9-18)13(14(19)20)12-5-10-23-11-12/h5,10-11,13H,4,6-9H2,1-3H3,(H,19,20)
InChI Key:
GKQFMQTWRSMUME-UHFFFAOYSA-N
SMILES:
O=C(N1CCCN(CC1)C(c1ccsc1)C(=O)O)OC(C)(C)C
Properties
Complexity:
438
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
340.146g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
340.438g/mol
Monoisotopic Mass:
340.146g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
98.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0
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