(phenylmethyl) (2R)-2-acetamido-3-[(4S,5S)-4-azanyl-5-methyl-3-oxidanylidene-heptyl]sulfanyl-propanoate

Systemtic Name: (phenylmethyl) (2R)-2-acetamido-3-[(4S,5S)-4-azanyl-5-methyl-3-oxidanylidene-heptyl]sulfanyl-propanoate Openeye Name: benzyl (2R)-2-acetamido-3-[(4S,5S)-4-amino-5-methyl-3-oxo-heptyl]sulfanyl-propanoate CAS Name: (2R)-2-acetamido-3-[[(4S,5S)-4-amino-5-methyl-3-oxoheptyl]thio]propanoic acid (phenylmethyl) ester IUPAC Name: benzyl (2R)-2-acetamido-3-[(4S,5S)-4-amino-5-methyl-3-oxoheptyl]sulfanylpropanoate Traditional Name: (2R)-2-acetamido-3-[[(4S,5S)-4-amino-3-keto-5-methyl-heptyl]thio]propionic acid benzyl ester Formula: C20H30N2O4S MolecularWeight: 394.5282

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)CCSCC(C(=O)OCC1=CC=CC=C1)NC(=O)C)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)CCSC[C@@H](C(=O)OCC1=CC=CC=C1)NC(=O)C)N

InChI

InChI=1S/C20H30N2O4S/c1-4-14(2)19(21)18(24)10-11-27-13-17(22-15(3)23)20(25)26-12-16-8-6-5-7-9-16/h5-9,14,17,19H,4,10-13,21H2,1-3H3,(H,22,23)/t14-,17-,19-/m0/s1