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122222-44-0 | Heptanoic acid, 7-[[2-(mercaptomethyl)-1-oxo-3-phenylpropyl]amino]-
CAS No: 122222-44-0 Catalog No: AG0016YP MDL No:
Product Description
Catalog Number:
AG0016YP
Chemical Name:
Heptanoic acid, 7-[[2-(mercaptomethyl)-1-oxo-3-phenylpropyl]amino]-
CAS Number:
122222-44-0
Molecular Formula:
C17H25NO3S
Molecular Weight:
323.4503
IUPAC Name:
7-[(2-benzyl-3-sulfanylpropanoyl)amino]heptanoic acid
InChI:
InChI=1S/C17H25NO3S/c19-16(20)10-6-1-2-7-11-18-17(21)15(13-22)12-14-8-4-3-5-9-14/h3-5,8-9,15,22H,1-2,6-7,10-13H2,(H,18,21)(H,19,20)
InChI Key:
KJVKOEVEFLXJES-UHFFFAOYSA-N
SMILES:
SCC(C(=O)NCCCCCCC(=O)O)Cc1ccccc1
Properties
Complexity:
330
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
323.156g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
323.451g/mol
Monoisotopic Mass:
323.156g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
67.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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