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6803-18-5

6803-18-5 | 2-amino-4-[[1-(carboxymethylcarbamoyl)-2-[(4-chlorophenyl)methylsulfanyl]ethyl]carbamoyl]butanoic acid

CAS No: 6803-18-5 Catalog No: AG006GE9 MDL No:

Product Description

Catalog Number:
AG006GE9
Chemical Name:
2-amino-4-[[1-(carboxymethylcarbamoyl)-2-[(4-chlorophenyl)methylsulfanyl]ethyl]carbamoyl]butanoic acid
CAS Number:
6803-18-5
Molecular Formula:
C17H22ClN3O6S
Molecular Weight:
431.8911
IUPAC Name:
2-amino-5-[[1-(carboxymethylamino)-3-[(4-chlorophenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
InChI:
InChI=1S/C17H22ClN3O6S/c18-11-3-1-10(2-4-11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)6-5-12(19)17(26)27/h1-4,12-13H,5-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)
InChI Key:
IQORHLMJMXHNJX-UHFFFAOYSA-N
SMILES:
O=C(NC(C(=O)NCC(=O)O)CSCc1ccc(cc1)Cl)CCC(C(=O)O)N
NSC Number:
131116

Properties

Complexity:
557  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
431.092g/mol
Formal Charge:
0
Heavy Atom Count:
28  
Hydrogen Bond Acceptor Count:
8  
Hydrogen Bond Donor Count:
5  
Isotope Atom Count:
0
Molecular Weight:
431.888g/mol
Monoisotopic Mass:
431.092g/mol
Rotatable Bond Count:
12  
Topological Polar Surface Area:
184A^2
Undefined Atom Stereocenter Count:
2  
Undefined Bond Stereocenter Count:
0
XLogP3:
-2  

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