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1H-Pyrrole-2-carboxamide,N-[[4-[[(2-aminophenyl)amino]carbonyl]phenyl]methyl]-1-methyl- structure
1H-Pyrrole-2-carboxamide,N-[[4-[[(2-aminophenyl)amino]carbonyl]phenyl]methyl]-1-methyl- structure

1H-Pyrrole-2-carboxamide,N-[[4-[[(2-aminophenyl)amino]carbonyl]phenyl]methyl]-1-methyl-

Iupac Name:(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-methylsulfanylbutanoic acid
CAS No.:51529-39-6
Molecular Weight:306.38
1. Names and Identifiers
1.1 Name
1H-Pyrrole-2-carboxamide,N-[[4-[[(2-aminophenyl)amino]carbonyl]phenyl]methyl]-1-methyl-
1.2 CAS No.
51529-39-6
1.3 CID
92178550
1.4 Molecular Formula
C22H22N4O4 (isomer)
1.5 Inchi
InChI=1S/C12H22N2O5S/c1-12(2,3)19-11(18)13-7-9(15)14-8(10(16)17)5-6-20-4/h8H,5-7H2,1-4H3,(H,13,18)(H,14,15)(H,16,17)/t8-/m0/s1
1.6 InChkey
WGPKWTXLWUBUSI-QMMMGPOBSA-N
1.7 Canonical Smiles
CC(C)(C)OC(=O)NCC(=O)NC(CCSC)C(=O)O
1.8 Isomers Smiles
CC(C)(C)OC(=O)NCC(=O)N[C@@H](CCSC)C(=O)O
2. Computational chemical data
  • Molecular Weight:306.38g/mol
  • Molecular Formula:C22H22N4O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:0.9
  • Exact Mass:306.12494298
  • Monoisotopic Mass:306.12494298
  • Complexity:354
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:130
  • Heavy Atom Count:20
  • Defined Atom Stereocenter Count:1
  • 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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