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116798-25-5 | L-Proline, N-[(phenylmethoxy)carbonyl]-L-alanyl-L-valyl- (9CI)
CAS No: 116798-25-5 Catalog No: AG000D7U MDL No:
Product Description
Catalog Number:
AG000D7U
Chemical Name:
L-Proline, N-[(phenylmethoxy)carbonyl]-L-alanyl-L-valyl- (9CI)
CAS Number:
116798-25-5
Molecular Formula:
C21H29N3O6
Molecular Weight:
419.4715
IUPAC Name:
1-[3-methyl-2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxylic acid
InChI:
InChI=1S/C21H29N3O6/c1-13(2)17(19(26)24-11-7-10-16(24)20(27)28)23-18(25)14(3)22-21(29)30-12-15-8-5-4-6-9-15/h4-6,8-9,13-14,16-17H,7,10-12H2,1-3H3,(H,22,29)(H,23,25)(H,27,28)
InChI Key:
MYXYEVBQPHNPHF-UHFFFAOYSA-N
SMILES:
O=C(N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C)C)OCc1ccccc1
Properties
Complexity:
632
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
419.206g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
419.478g/mol
Monoisotopic Mass:
419.206g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
125A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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