3-(1,3-benzodioxol-5-yl)-3-[[5-(methoxycarbonylamino)-1-phenylsulfanyl-pentan-2-yl]carbamoylamino]propanoic acid

Systemtic Name: 3-(1,3-benzodioxol-5-yl)-3-[[5-(methoxycarbonylamino)-1-phenylsulfanyl-pentan-2-yl]carbamoylamino]propanoic acid Openeye Name: 3-(1,3-benzodioxol-5-yl)-3-[[4-(methoxycarbonylamino)-1-(phenylsulfanylmethyl)butyl]carbamoylamino]propanoic acid CAS Name: 3-(1,3-benzodioxol-5-yl)-3-[[[[5-(methoxycarbonylamino)-1-(phenylthio)pentan-2-yl]amino]-oxomethyl]amino]propanoic acid IUPAC Name: 3-(1,3-benzodioxol-5-yl)-3-[[5-(methoxycarbonylamino)-1-phenylsulfanylpentan-2-yl]carbamoylamino]propanoic acid Traditional Name: 3-(1,3-benzodioxol-5-yl)-3-[[4-(carbomethoxyamino)-1-[(phenylthio)methyl]butyl]carbamoylamino]propionic acid Formula: C24H29N3O7S MolecularWeight: 503.56796

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)NCCCC(CSC1=CC=CC=C1)NC(=O)NC(CC(=O)O)C2=CC3=C(C=C2)OCO3

Isomeric SMILES

COC(=O)NCCCC(CSC1=CC=CC=C1)NC(=O)NC(CC(=O)O)C2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C24H29N3O7S/c1-32-24(31)25-11-5-6-17(14-35-18-7-3-2-4-8-18)26-23(30)27-19(13-22(28)29)16-9-10-20-21(12-16)34-15-33-20/h2-4,7-10,12,17,19H,5-6,11,13-15H2,1H3,(H,25,31)(H,28,29)(H2,26,27,30)