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876386-11-7 | L-Isoleucinamide, N-acetyl-L-tryptophylglycyl-
CAS No: 876386-11-7 Catalog No: AG004HV4 MDL No:
Product Description
Catalog Number:
AG004HV4
Chemical Name:
L-Isoleucinamide, N-acetyl-L-tryptophylglycyl-
CAS Number:
876386-11-7
Molecular Formula:
C21H29N5O4
Molecular Weight:
415.4861
IUPAC Name:
(2S,3S)-2-[[2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-methylpentanamide
InChI:
InChI=1S/C21H29N5O4/c1-4-12(2)19(20(22)29)26-18(28)11-24-21(30)17(25-13(3)27)9-14-10-23-16-8-6-5-7-15(14)16/h5-8,10,12,17,19,23H,4,9,11H2,1-3H3,(H2,22,29)(H,24,30)(H,25,27)(H,26,28)/t12-,17-,19-/m0/s1
InChI Key:
VBNOVUWZAAAECU-KHDYIWLOSA-N
SMILES:
CC[C@@H]([C@@H](C(=O)N)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)C)C
Properties
Complexity:
641
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
415.222g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
415.494g/mol
Monoisotopic Mass:
415.222g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
146A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
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