3S3

(1R)-2-({(R)-carboxy[(2R,5S)-4-carboxy-5-methyl-5,6-dihydro-2H-1,3-thiazin-2-yl]methyl}amino)-2-oxo-1-phenylethanaminium

Created: 2014-10-15
Last modified:  2014-11-19

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Chemical Details

Formal Charge1
Atom Count45
Chiral Atom Count4
Bond Count46
Aromatic Bond Count6
2D diagram of 3S3
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Chemical Component Summary

Name(1R)-2-({(R)-carboxy[(2R,5S)-4-carboxy-5-methyl-5,6-dihydro-2H-1,3-thiazin-2-yl]methyl}amino)-2-oxo-1-phenylethanaminium
Systematic Name (OpenEye OEToolkits)[(1R)-2-[[(1R)-1-[(2R,5S)-4-carboxy-5-methyl-5,6-dihydro-2H-1,3-thiazin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-1-phenyl-ethyl]azanium
FormulaC16 H20 N3 O5 S
Molecular Weight366.412
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C(NC(=O)C(c1ccccc1)[NH3+])C2N=C(C(=O)O)C(C)CS2
SMILESCACTVS3.385C[CH]1CS[CH](N=C1C(O)=O)[CH](NC(=O)[CH]([NH3+])c2ccccc2)C(O)=O
SMILESOpenEye OEToolkits1.7.6CC1CSC(N=C1C(=O)O)C(C(=O)O)NC(=O)C(c2ccccc2)[NH3+]
Canonical SMILESCACTVS3.385 C[C@@H]1CS[C@@H](N=C1C(O)=O)[C@H](NC(=O)[C@H]([NH3+])c2ccccc2)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@@H]1CS[C@@H](N=C1C(=O)O)[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)[NH3+]
InChIInChI1.03 InChI=1S/C16H19N3O5S/c1-8-7-25-14(19-11(8)15(21)22)12(16(23)24)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,8,10,12,14H,7,17H2,1H3,(H,18,20)(H,21,22)(H,23,24)/p+1/t8-,10-,12+,14-/m1/s1
InChIKeyInChI1.03 IEICSSILTYFRBD-QLXFMQRKSA-O

Related Resource References

Resource NameReference
PubChem 86278044