V3H

(2R,4S)-2-[(1R)-2-butoxy-1-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonylamino]-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidin-3-ium-4-carboxylic acid

Created: 2021-04-09
Last modified:  2022-04-20

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Chemical Details

Formal Charge1
Atom Count63
Chiral Atom Count3
Bond Count65
Aromatic Bond Count11
2D diagram of V3H
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Chemical Component Summary

Name(2R,4S)-2-[(1R)-2-butoxy-1-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonylamino]-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidin-3-ium-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)(2~{R},4~{S})-2-[(1~{R})-2-butoxy-1-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonylamino]-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidin-3-ium-4-carboxylic acid
FormulaC23 H30 N3 O6 S
Molecular Weight476.566
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCCCOC(=O)[CH](NC(=O)c1c(C)onc1c2ccccc2)[CH]3[NH2+][CH](C(O)=O)C(C)(C)S3
SMILESOpenEye OEToolkits2.0.7CCCCOC(=O)C(C1[NH2+]C(C(S1)(C)C)C(=O)O)NC(=O)c2c(onc2c3ccccc3)C
Canonical SMILESCACTVS3.385 CCCCOC(=O)[C@@H](NC(=O)c1c(C)onc1c2ccccc2)[C@@H]3[NH2+][C@@H](C(O)=O)C(C)(C)S3
Canonical SMILESOpenEye OEToolkits2.0.7 CCCCOC(=O)[C@H]([C@@H]1[NH2+][C@H](C(S1)(C)C)C(=O)O)NC(=O)c2c(onc2c3ccccc3)C
InChIInChI1.03 InChI=1S/C23H29N3O6S/c1-5-6-12-31-22(30)17(20-25-18(21(28)29)23(3,4)33-20)24-19(27)15-13(2)32-26-16(15)14-10-8-7-9-11-14/h7-11,17-18,20,25H,5-6,12H2,1-4H3,(H,24,27)(H,28,29)/p+1/t17-,18-,20+/m0/s1
InChIKeyInChI1.03 KTVAJMKGNMTGBA-CMKODMSKSA-O

Related Resource References

Resource NameReference
PubChem 163321829