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205807-59-6 | Butanediamide, N1-[(1S)-2,2-dimethyl-1-[(methylamino)carbonyl]propyl]-N4-hydroxy-3-(hydroxymethyl)-2-(4-methoxyphenyl)-, (2S,3R)-
CAS No: 205807-59-6 Catalog No: AG002AD7 MDL No:
Product Description
Catalog Number:
AG002AD7
Chemical Name:
Butanediamide, N1-[(1S)-2,2-dimethyl-1-[(methylamino)carbonyl]propyl]-N4-hydroxy-3-(hydroxymethyl)-2-(4-methoxyphenyl)-, (2S,3R)-
CAS Number:
205807-59-6
Molecular Formula:
C19H29N3O6
Molecular Weight:
395.4501
IUPAC Name:
(2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(hydroxymethyl)-2-(4-methoxyphenyl)butanediamide
InChI:
InChI=1S/C19H29N3O6/c1-19(2,3)15(18(26)20-4)21-17(25)14(13(10-23)16(24)22-27)11-6-8-12(28-5)9-7-11/h6-9,13-15,23,27H,10H2,1-5H3,(H,20,26)(H,21,25)(H,22,24)/t13-,14+,15+/m0/s1
InChI Key:
IOLRUMINDIUCLJ-RRFJBIMHSA-N
SMILES:
OC[C@@H]([C@@H](c1ccc(cc1)OC)C(=O)N[C@@H](C(C)(C)C)C(=O)NC)C(=O)NO
Properties
Complexity:
540
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
395.206g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
395.456g/mol
Monoisotopic Mass:
395.206g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
137A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
Literature
| Title | Journal |
|---|---|
| Current perspective of TACE inhibitors: a review. | Bioorganic & medicinal chemistry 20090115 |
| A cassette-dosing approach for improvement of oral bioavailability of dual TACE/MMP inhibitors. | Bioorganic & medicinal chemistry letters 20060515 |
| Beta-aryl-succinic acid hydroxamates as dual inhibitors of matrix metalloproteinases and tumor necrosis factor alpha converting enzyme. | Journal of medicinal chemistry 20020523 |
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