XC3

[(~{E})-3-[(3~{S},4~{R})-4-azanyl-1-[(2~{S})-2-azanylpropanoyl]-4-carboxy-pyrrolidin-3-yl]prop-1-enyl]-tris(oxidanyl)boranium

Created: 2018-12-19
Last modified:  2019-12-11

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Chemical Details

Formal Charge1
Atom Count42
Chiral Atom Count3
Bond Count42
Aromatic Bond Count0
2D diagram of XC3
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Chemical Component Summary

Name[(~{E})-3-[(3~{S},4~{R})-4-azanyl-1-[(2~{S})-2-azanylpropanoyl]-4-carboxy-pyrrolidin-3-yl]prop-1-enyl]-tris(oxidanyl)boranium
Systematic Name (OpenEye OEToolkits)[(~{E})-3-[(3~{S},4~{R})-4-azanyl-1-[(2~{S})-2-azanylpropanoyl]-4-carboxy-pyrrolidin-3-yl]prop-1-enyl]-tris(oxidanyl)boranium
FormulaC11 H21 B N3 O6
Molecular Weight302.112
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[CH](N)C(=O)N1C[CH](CC=C[B+](O)(O)O)[C](N)(C1)C(O)=O
SMILESOpenEye OEToolkits2.0.6[B+](C=CCC1CN(CC1(C(=O)O)N)C(=O)C(C)N)(O)(O)O
Canonical SMILESCACTVS3.385 C[C@H](N)C(=O)N1C[C@H](C/C=C/[B+](O)(O)O)[C@@](N)(C1)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.6 [B+](/C=C/C[C@H]1CN(C[C@]1(C(=O)O)N)C(=O)[C@H](C)N)(O)(O)O
InChIInChI1.03 InChI=1S/C11H21BN3O6/c1-7(13)9(16)15-5-8(3-2-4-12(19,20)21)11(14,6-15)10(17)18/h2,4,7-8,19-21H,3,5-6,13-14H2,1H3,(H,17,18)/q+1/b4-2+/t7-,8-,11-/m0/s1
InChIKeyInChI1.03 JFMLTOXMMAUHPB-JXWNCEHVSA-N

Related Resource References

Resource NameReference
PubChem 145946141