CAS No.154039-60-8,Marimastat Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	154039-60-8
Name:	Marimastat
Article Data:	2

Formula:	C₁₅H₂₉N₃O₅
Molecular Weight:	331.412
Synonyms:	Butanediamide,N4-[2,2-dimethyl-1-[(methylamino)carbonyl]propyl]-N1,2-dihydroxy-3-(2-methylpropyl)-,[2S-[N4(R),2R,3S*]]-;BB 2516;(2R,3S)-N-[(2S)-3,3-Dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide;KB-R 8898;
Density:	1.14 g/cm³
Melting Point:	148℃
PSA:	127.76000
LogP:	0.96460

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Specification

The Marimastat, with the CAS registry number 154039-60-8, is also known as (2S,3R)-N4-[(2S)-3,3-Dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N1,2-dihydroxy-3-(2-methylpropyl)butanediamide. This chemical's molecular formula is C₁₅H₂₉N₃O₅ and molecular weight is 331.41. What's more, its IUPAC name is called (2R,3S)-N-[(2S)-3,3-Dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide. Its classification codes are Antineoplastic [matrix metalloproteinase inhibitor]; Enzyme Inhibitors. It was a proposed antineoplastic drug developed by British Biotech and acted as a broad-spectrum matrix metalloproteinase inhibitor.

Physical properties about Marimastat are: (1)ACD/LogP: -0.16; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -0.16; (4)ACD/LogD (pH 7.4): -0.17; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 19.43; (8)ACD/KOC (pH 7.4): 19.29; (9)#H bond acceptors: 8; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 79.39 Å²; (13)Index of Refraction: 1.498; (14)Molar Refractivity: 85.28 cm³; (15)Molar Volume: 290.5 cm³; (16)Surface Tension: 43.5 dyne/cm; (17)Density: 1.14 g/cm³.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(NO)[C@@H](O)[C@H](C(=O)N[C@H](C(=O)NC)C(C)(C)C)CC(C)C
(2) InChI: InChI=1/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1
(3) InChIKey: OCSMOTCMPXTDND-OUAUKWLOBW