Name: Name:1,5-Benzothiazepine-5(2H)-acetic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-3,4-dihydro-4-oxo-, (3S)-
Brand: Angene
SKU: AG002Q8C
Rating: 90 (10 reviews)

1,5-Benzothiazepine-5(2H)-acetic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-3,4-dihydro-4-oxo-, (3S)-

CAS No.:

250349-13-4

Catalog Number:

AG002Q8C

Molecular Formula:

C16H20N2O5S

Molecular Weight:

352.4054

Catalog Number:

AG002Q8C

Chemical Name:

1,5-Benzothiazepine-5(2H)-acetic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-3,4-dihydro-4-oxo-, (3S)-

CAS Number:

250349-13-4

Molecular Formula:

C16H20N2O5S

Molecular Weight:

352.4054

MDL Number:

MFCD03788636

IUPAC Name:

2-[(3S)-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-/m1/s1

InChI Key:

BNDWQYMZOLVICH-SNVBAGLBSA-N

SMILES:

OC(=O)CN1C(=O)[C@@H](CSc2c1cccc2)NC(=O)OC(C)(C)C

Complexity:

505

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

352.109g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

352.405g/mol

Monoisotopic Mass:

352.109g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

121A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.9