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Home> Hot Product Listed E   > EU-0039629
67655-94-1 structure

EU-0039629

Iupac Name:(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
CAS No.:67655-94-1
Molecular Weight:474.555
Molecular Formula:C21H22FN5O2S (isomer)
Names and Identifiers
Synonyms

5-nitro-2-[[4-[(3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl)sulfonyl]benzoyl]amino]thiophene-3-carboxylic acid ethyl ester 5-nitro-2-[[oxo-[4-[(3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl)sulfonyl]phenyl]methyl]amino]-3-thiophenecarboxylic acid ethyl ester AC1MUC9C AKOS001634215 AKOS021992933 bdbm90171 CHEMBL1526609 cid_3663783 ethyl 5-nitro-2-({4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)sulfonyl]benzoyl}amino)thiophene-3-carboxylate ethyl 5-nitro-2-(4-((1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl)benzamido)thiophene-3-carboxylate ethyl 5-nitro-2-(4-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-ylsulfonyl}benzamido)thiophene-3-carboxylate ethyl 5-nitro-2-[[4-[(3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl)sulfonyl]benzoyl]amino]thiophene-3-carboxylate ethyl 5-nitro-2-[[4-[(3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl)sulfonyl]phenyl]carbonylamino]thiophene-3-carboxylate F0816-0492 HMS2517H15 HMS3378G08 MCULE-2240315245 MLS000697018 MOLPORT-007-559-000 OPREA1_289470 smr000237759 sr-01000445888 SR-01000445888-1

Inchi
InChI=1S/C21H38N4O8/c1-9(2)7-12(22)17(28)20(31)25-16(11(5)6)19(30)24-15(10(3)4)18(29)23-13(21(32)33)8-14(26)27/h9-13,15-17,28H,7-8,22H2,1-6H3,(H,23,29)(H,24,30)(H,25,31)(H,26,27)(H,32,33)/t12-,13+,15+,16+,17+/m1/s1
InChkey
QFAADIRHLBXJJS-ZAZJUGBXSA-N
Canonical Smiles
CC(C)CC(C(C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CC(=O)O)C(=O)O)O)N
Isomers Smiles
CC(C)C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC
(=O)O)C(=O)O)O)N
Properties
Refractive Index
1.523
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:474.555g/mol
  • Molecular Formula:C21H22FN5O2S
  • Compound Is Canonicalized:True
  • Exact Mass:474.269
  • Monoisotopic Mass:474.269
  • Complexity:710
  • Rotatable Bond Count:14
  • Hydrogen Bond Donor Count:7
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:208A^2
  • Heavy Atom Count:33
  • Defined Atom Stereocenter Count:5
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB7vAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADTzhgAYCCALAAgAI AAGQGAIAAAAAAAAAAIHIAAACUBoAwCAUQAAGFgCQAAHbCAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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