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L-Valinyl-S-benzyl-L-cysteine, benzyl(ester)

View entire compound with spectra: 1 NMR

L-Valinyl-S-benzyl-L-cysteine, benzyl(ester)
SpectraBase Compound ID DhosImVNe4G
InChI InChI=1S/C22H28N2O3S/c1-16(2)20(23)21(25)24-19(15-28-14-18-11-7-4-8-12-18)22(26)27-13-17-9-5-3-6-10-17/h3-12,16,19-20H,13-15,23H2,1-2H3,(H,24,25)
InChIKey IWNIVJYYLISZHN-UHFFFAOYSA-N
Mol Weight 400.54 g/mol
Molecular Formula C22H28N2O3S
Exact Mass 400.182064 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID FhPNGW0i16M
Name L-Valinyl-S-benzyl-L-cysteine, benzyl(ester)
Comments Computed using HOSE algorithm
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Exact Mass 400.182063941 u
Formula C22H28N2O3S
InChI InChI=1S/C22H28N2O3S/c1-16(2)20(23)21(25)24-19(15-28-14-18-11-7-4-8-12-18)22(26)27-13-17-9-5-3-6-10-17/h3-12,16,19-20H,13-15,23H2,1-2H3,(H,24,25)
InChIKey IWNIVJYYLISZHN-UHFFFAOYSA-N
Molecular Weight 400.537 g/mol
SMILES C(SCC(C(OCC1=CC=CC=C1)=O)NC(=O)C(N)C(C)C)C1=CC=CC=C1