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Home> Hot Product Listed V   > Valine,N-(chloroacetyl)glycyl- (9CI)
508-64-5 structure

Valine,N-(chloroacetyl)glycyl- (9CI)

Iupac Name:(3S,5S,8R,9S,10S,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid
CAS No.:508-64-5
Molecular Weight:420.502
Molecular Formula:C23H31N3O2S (isomer)
Names and Identifiers
Synonyms

2-[[n-(chloroacetyl)glycyl]amino]-3-methylbutyric acid 2-[2-(2-chloroacetamido)acetamido]-3-methylbutanoic acid AM005086 DL-Valine,N-[N-(chloroacetyl)glycyl]- einecs 302-097-8 MCULE-8600518636 n-(chloroacetyl)glycylvaline n-(n-(chloroacetyl)glycyl)-dl-valine NSC 89564 nsc163125

Inchi
InChI=1S/C23H32O7/c1-20-6-3-16-17(23(20,29)9-5-15(20)13-10-18(25)30-12-13)4-7-21(28)11-14(24)2-8-22(16,21)19(26)27/h10,14-17,24,28-29H,2-9,11-12H2,1H3,(H,26,27)/t14-,15+,16-,17+,20+,21-,22+,23-/m0/s1
InChkey
XJIILRFVONGQOG-OTCDBKAHSA-N
Canonical Smiles
CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(CCC(C5)O)C(=O)O)O
Isomers Smiles
C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@
H](C5)O)C(=O)O)O
Properties
Boiling Point
740.3°C at 760 mmHg
Refractive Index
1.653
Computational chemical data
  • Molecular Weight:420.502g/mol
  • Molecular Formula:C23H31N3O2S
  • Compound Is Canonicalized:True
  • XLogP3-AA:0.7
  • Exact Mass:420.215
  • Monoisotopic Mass:420.215
  • Complexity:822
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:7
  • Heavy Atom Count:30
  • Defined Atom Stereocenter Count:8
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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