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250349-14-5 | 1,5-Benzothiazepine-5(2H)-acetic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-3,4-dihydro-4-oxo-, (3R)-
CAS No: 250349-14-5 Catalog No: AG002Q8B MDL No:MFCD02684396
Product Description
Catalog Number:
AG002Q8B
Chemical Name:
1,5-Benzothiazepine-5(2H)-acetic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-3,4-dihydro-4-oxo-, (3R)-
CAS Number:
250349-14-5
Molecular Formula:
C16H20N2O5S
Molecular Weight:
352.4054
MDL Number:
MFCD02684396
IUPAC Name:
2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
InChI:
InChI=1S/C16H20N2O5S/c1-16(2,3)23-15(22)17-10-9-24-12-7-5-4-6-11(12)18(14(10)21)8-13(19)20/h4-7,10H,8-9H2,1-3H3,(H,17,22)(H,19,20)/t10-/m0/s1
InChI Key:
BNDWQYMZOLVICH-JTQLQIEISA-N
SMILES:
OC(=O)CN1C(=O)[C@H](CSc2c1cccc2)NC(=O)OC(C)(C)C
Properties
Complexity:
505
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
352.109g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
352.405g/mol
Monoisotopic Mass:
352.109g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
121A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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