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100277-62-1 | 1,5-Benzothiazepine-5(2H)-acetic acid, 3-[[(1S)-1-carboxy-5-(4-piperidinyl)pentyl]amino]-3,4-dihydro-4-oxo-, (3R)-
CAS No: 100277-62-1 Catalog No: AG0001GC MDL No:
Product Description
Catalog Number:
AG0001GC
Chemical Name:
1,5-Benzothiazepine-5(2H)-acetic acid, 3-[[(1S)-1-carboxy-5-(4-piperidinyl)pentyl]amino]-3,4-dihydro-4-oxo-, (3R)-
CAS Number:
100277-62-1
Molecular Formula:
C22H31N3O5S
Molecular Weight:
449.5636
IUPAC Name:
(2S)-2-[[(3R)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-piperidin-4-ylhexanoic acid
InChI:
InChI=1S/C22H31N3O5S/c26-20(27)13-25-18-7-3-4-8-19(18)31-14-17(21(25)28)24-16(22(29)30)6-2-1-5-15-9-11-23-12-10-15/h3-4,7-8,15-17,23-24H,1-2,5-6,9-14H2,(H,26,27)(H,29,30)/t16-,17-/m0/s1
InChI Key:
VGLXNWGVKZBOQS-IRXDYDNUSA-N
SMILES:
OC(=O)CN1C(=O)[C@H](CSc2c1cccc2)N[C@H](C(=O)O)CCCCC1CCNCC1
Properties
Complexity:
628
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
449.198g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
449.566g/mol
Monoisotopic Mass:
449.198g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
144A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2
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