2-[(2-azanyl-4-methylsulfanyl-butanoyl)-ethanoyl-amino]-3-(1,3-benzodioxol-5-yl)propanoic acid

Systemtic Name: 2-[(2-azanyl-4-methylsulfanyl-butanoyl)-ethanoyl-amino]-3-(1,3-benzodioxol-5-yl)propanoic acid Openeye Name: 2-[acetyl-(2-amino-4-methylsulfanyl-butanoyl)amino]-3-(1,3-benzodioxol-5-yl)propanoic acid CAS Name: 2-[acetyl-[2-amino-4-(methylthio)-1-oxobutyl]amino]-3-(1,3-benzodioxol-5-yl)propanoic acid IUPAC Name: 2-[acetyl-(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1,3-benzodioxol-5-yl)propanoic acid Traditional Name: 2-[acetyl-[2-amino-4-(methylthio)butanoyl]amino]-3-(1,3-benzodioxol-5-yl)propionic acid Formula: C17H22N2O6S MolecularWeight: 382.43138

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)N(C(CC1=CC2=C(C=C1)OCO2)C(=O)O)C(=O)C(CCSC)N

Isomeric SMILES

CC(=O)N(C(CC1=CC2=C(C=C1)OCO2)C(=O)O)C(=O)C(CCSC)N

InChI

InChI=1S/C17H22N2O6S/c1-10(20)19(16(21)12(18)5-6-26-2)13(17(22)23)7-11-3-4-14-15(8-11)25-9-24-14/h3-4,8,12-13H,5-7,9,18H2,1-2H3,(H,22,23)