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180144-61-0 | 1-Piperidineacetic acid, 4-[[4-[4-(aminoiminomethyl)phenyl]-2-thiazolyl](2-carboxyethyl)amino]-
CAS No: 180144-61-0 Catalog No: AG0021PV MDL No:
Product Description
Catalog Number:
AG0021PV
Chemical Name:
1-Piperidineacetic acid, 4-[[4-[4-(aminoiminomethyl)phenyl]-2-thiazolyl](2-carboxyethyl)amino]-
CAS Number:
180144-61-0
Molecular Formula:
C20H25N5O4S
Molecular Weight:
431.5086
IUPAC Name:
3-[[1-(carboxymethyl)piperidin-4-yl]-[4-(4-methanehydrazonoylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid
InChI:
InChI=1S/C20H25N5O4S/c21-22-11-14-1-3-15(4-2-14)17-13-30-20(23-17)25(10-7-18(26)27)16-5-8-24(9-6-16)12-19(28)29/h1-4,11,13,16H,5-10,12,21H2,(H,26,27)(H,28,29)
InChI Key:
GVXHSDJLUCWQLS-UHFFFAOYSA-N
SMILES:
NN=Cc1ccc(cc1)c1csc(n1)N(C1CCN(CC1)CC(=O)O)CCC(=O)O
Properties
Complexity:
606
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
431.163g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
431.511g/mol
Monoisotopic Mass:
431.163g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
161A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
-0.1
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