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127811-44-3 | Butanamide, 2-(acetylamino)-N-[2-(3,4-dihydroxyphenyl)ethyl]-4-(methylthio)-
CAS No: 127811-44-3 Catalog No: AG000XFS MDL No:
Product Description
Catalog Number:
AG000XFS
Chemical Name:
Butanamide, 2-(acetylamino)-N-[2-(3,4-dihydroxyphenyl)ethyl]-4-(methylthio)-
CAS Number:
127811-44-3
Molecular Formula:
C15H22N2O4S
Molecular Weight:
326.4112
IUPAC Name:
2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-4-methylsulfanylbutanamide
InChI:
InChI=1S/C15H22N2O4S/c1-10(18)17-12(6-8-22-2)15(21)16-7-5-11-3-4-13(19)14(20)9-11/h3-4,9,12,19-20H,5-8H2,1-2H3,(H,16,21)(H,17,18)
InChI Key:
QCDZESBHHYRZDC-UHFFFAOYSA-N
SMILES:
CSCCC(C(=O)NCCc1ccc(c(c1)O)O)NC(=O)C
Properties
Complexity:
368
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
326.13g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
326.411g/mol
Monoisotopic Mass:
326.13g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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