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88098-20-8 | L-Proline, 1-[N-[1-carboxy-3-(1H-indol-3-yl)-3-oxopropyl]-L-alanyl]-
CAS No: 88098-20-8 Catalog No: AG004G8C MDL No:
Product Description
Catalog Number:
AG004G8C
Chemical Name:
L-Proline, 1-[N-[1-carboxy-3-(1H-indol-3-yl)-3-oxopropyl]-L-alanyl]-
CAS Number:
88098-20-8
Molecular Formula:
C20H23N3O6
Molecular Weight:
401.4131
IUPAC Name:
(2S)-1-[(2S)-2-[[1-carboxy-3-(1H-indol-3-yl)-3-oxopropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
InChI:
InChI=1S/C20H23N3O6/c1-11(18(25)23-8-4-7-16(23)20(28)29)22-15(19(26)27)9-17(24)13-10-21-14-6-3-2-5-12(13)14/h2-3,5-6,10-11,15-16,21-22H,4,7-9H2,1H3,(H,26,27)(H,28,29)/t11-,15?,16-/m0/s1
InChI Key:
QLJFTEVAJLLPLH-RMZCCROUSA-N
SMILES:
OC(=O)C(CC(=O)c1c[nH]c2c1cccc2)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C
Properties
Complexity:
669
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
401.159g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
401.419g/mol
Monoisotopic Mass:
401.159g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
140A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.4
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