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113873-12-4 | L-Proline, 1-[N-[N-(4-methoxybenzoyl)-L-phenylalanyl]-L-alanyl]- (9CI)
CAS No: 113873-12-4 Catalog No: AG0009Z2 MDL No:
Product Description
Catalog Number:
AG0009Z2
Chemical Name:
L-Proline, 1-[N-[N-(4-methoxybenzoyl)-L-phenylalanyl]-L-alanyl]- (9CI)
CAS Number:
113873-12-4
Molecular Formula:
C25H29N3O6
Molecular Weight:
467.5143
IUPAC Name:
1-[2-[[2-[(4-methoxybenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
InChI:
InChI=1S/C25H29N3O6/c1-16(24(31)28-14-6-9-21(28)25(32)33)26-23(30)20(15-17-7-4-3-5-8-17)27-22(29)18-10-12-19(34-2)13-11-18/h3-5,7-8,10-13,16,20-21H,6,9,14-15H2,1-2H3,(H,26,30)(H,27,29)(H,32,33)
InChI Key:
HINZKINYKKXYEM-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C)Cc1ccccc1
Properties
Complexity:
730
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
467.206g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
467.522g/mol
Monoisotopic Mass:
467.206g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
125A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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