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.beta.-Alanine, N-[N-[N-[N-[1-(D-2-hydroxy-4-methylvaleryl)-L-prolyl]-L-isoleucyl]-N-methyl-L-valyl]-N-methyl-L-alanyl]-, methyl ester, acetate (ester)

View entire compound with spectra: 1 NMR, and 1 MS (GC)

.beta.-Alanine, N-[N-[N-[N-[1-(D-2-hydroxy-4-methylvaleryl)-L-prolyl]-L-isoleucyl]-N-methyl-L-valyl]-N-methyl-L-alanyl]-, methyl ester, acetate (ester)
SpectraBase Compound ID KNMmhNTogkG
InChI InChI=1S/C33H57N5O9/c1-12-21(6)27(35-30(42)24-14-13-17-38(24)31(43)25(18-19(2)3)47-23(8)39)32(44)37(10)28(20(4)5)33(45)36(9)22(7)29(41)34-16-15-26(40)46-11/h19-22,24-25,27-28H,12-18H2,1-11H3,(H,34,41)(H,35,42)
InChIKey JSWJHTHPLYWHPE-UHFFFAOYSA-N
Mol Weight 667.8 g/mol
Molecular Formula C33H57N5O9
Exact Mass 667.415628 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID H6KPiXLk9y5
Name .beta.-Alanine, N-[N-[N-[N-[1-(D-2-hydroxy-4-methylvaleryl)-L-prolyl]-L-isoleucyl]-N-methyl-L-valyl]-N-methyl-L-alanyl]-, methyl ester, acetate (ester)
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 667.415628426 u
Formula C33H57N5O9
InChI InChI=1S/C33H57N5O9/c1-12-21(6)27(35-30(42)24-14-13-17-38(24)31(43)25(18-19(2)3)47-23(8)39)32(44)37(10)28(20(4)5)33(45)36(9)22(7)29(41)34-16-15-26(40)46-11/h19-22,24-25,27-28H,12-18H2,1-11H3,(H,34,41)(H,35,42)
InChIKey JSWJHTHPLYWHPE-UHFFFAOYSA-N
Molecular Weight 667.845 g/mol
SMILES C(C(=O)N1[C@](C(N[C@](C(N([C@](C(N([C@](C(NCCC(OC)=O)=O)(C)[H])C)=O)(C(C)C)[H])C)=O)([C@](CC)(C)[H])[H])=O)(CCC1)[H])(CC(C)C)OC(C)=O