LOU

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Summary

Name:3-[(3aR,4S,7S,7aS)-2-(carboxymethyl)-1,3-dioxooctahydro-4H-4,7-epoxyisoindol-4-yl]-L-alanine
Formula:C13 H16 N2 O7
Formal charge:0
Molecular weight:312.275 Da
Component type:L-PEPTIDE LINKING

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-[(3aR,4S,7S,7aS)-2-(carboxymethyl)-1,3-dioxooctahydro-4H-4,7-epoxyisoindol-4-yl]-L-alanine
OpenEye OEToolkits1.7.6(2S)-3-[(3aR,4S,7S,7aS)-2-(2-hydroxy-2-oxoethyl)-1,3-bis(oxidanylidene)-5,6,7,7a-tetrahydro-3aH-octahydro-1H-4,7-epoxyisoindol-4-yl]-2-azanyl-propanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(CN1C(C2C(C1=O)C3OC2(CC(N)C(=O)O)CC3)=O)(=O)O
InChIInChI1.03InChI=1S/C13H16N2O7/c14-5(12(20)21)3-13-2-1-6(22-13)8-9(13)11(19)15(10(8)18)4-7(16)17/h5-6,8-9H,1-4,14H2,(H,16,17)(H,20,21)/t5-,6-,8+,9-,13-/m0/s1
InChIKeyInChI1.03IYFGLSSJYCLPBF-BNVRWGGXSA-N
SMILES_CANONICALCACTVS3.385N[C@@H](C[C@]12CC[C@H](O1)[C@@H]3[C@H]2C(=O)N(CC(O)=O)C3=O)C(O)=O
SMILESCACTVS3.385N[CH](C[C]12CC[CH](O1)[CH]3[CH]2C(=O)N(CC(O)=O)C3=O)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.7.6C1C[C@@]2([C@H]3[C@@H]([C@H]1O2)C(=O)N(C3=O)CC(=O)O)C[C@@H](C(=O)O)N
SMILESOpenEye OEToolkits1.7.6C1CC2(C3C(C1O2)C(=O)N(C3=O)CC(=O)O)CC(C(=O)O)N