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101854-25-5 | L-Proline, 1-[N-[N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanyl]-L-valyl]- (9CI)
CAS No: 101854-25-5 Catalog No: AG0005RB MDL No:
Product Description
Catalog Number:
AG0005RB
Chemical Name:
L-Proline, 1-[N-[N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanyl]-L-valyl]- (9CI)
CAS Number:
101854-25-5
Molecular Formula:
C24H35N3O6
Molecular Weight:
461.5512
IUPAC Name:
1-[3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
InChI:
InChI=1S/C24H35N3O6/c1-15(2)19(21(29)27-13-9-12-18(27)22(30)31)26-20(28)17(14-16-10-7-6-8-11-16)25-23(32)33-24(3,4)5/h6-8,10-11,15,17-19H,9,12-14H2,1-5H3,(H,25,32)(H,26,28)(H,30,31)
InChI Key:
DCERNVDBNGUYPD-UHFFFAOYSA-N
SMILES:
O=C(OC(C)(C)C)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C)Cc1ccccc1
Properties
Complexity:
712
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
461.253g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
461.559g/mol
Monoisotopic Mass:
461.253g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
125A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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