3P7

(2R)-2-[(1R)-1-{[(2R)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}-1-methoxy-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3 -oxazine-4-carboxylic acid

Created: 2014-10-01
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count47
Chiral Atom Count3
Bond Count48
Aromatic Bond Count6
2D diagram of 3P7
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Chemical Component Summary

Name(2R)-2-[(1R)-1-{[(2R)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}-1-methoxy-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3 -oxazine-4-carboxylic acid
SynonymsMOXALACTAM DERIVATIVE (open form)
Systematic Name (OpenEye OEToolkits)(2R)-2-[(1R)-1-[[(2R)-2-(4-hydroxyphenyl)-3-oxidanyl-3-oxidanylidene-propanoyl]amino]-1-methoxy-2-oxidanylidene-ethyl]-5-methylidene-2H-1,3-oxazine-4-carboxylic acid
FormulaC18 H18 N2 O9
Molecular Weight406.344
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C(c1ccc(O)cc1)C(=O)NC(OC)(C=O)C2N=C(\C(=C)CO2)C(=O)O
SMILESCACTVS3.385CO[C](NC(=O)[CH](C(O)=O)c1ccc(O)cc1)(C=O)[CH]2OCC(=C)C(=N2)C(O)=O
SMILESOpenEye OEToolkits1.7.6COC(C=O)(C1N=C(C(=C)CO1)C(=O)O)NC(=O)C(c2ccc(cc2)O)C(=O)O
Canonical SMILESCACTVS3.385 CO[C@@](NC(=O)[C@H](C(O)=O)c1ccc(O)cc1)(C=O)[C@H]2OCC(=C)C(=N2)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 CO[C@@](C=O)([C@@H]1N=C(C(=C)CO1)C(=O)O)NC(=O)[C@@H](c2ccc(cc2)O)C(=O)O
InChIInChI1.03 InChI=1S/C18H18N2O9/c1-9-7-29-17(19-13(9)16(26)27)18(8-21,28-2)20-14(23)12(15(24)25)10-3-5-11(22)6-4-10/h3-6,8,12,17,22H,1,7H2,2H3,(H,20,23)(H,24,25)(H,26,27)/t12-,17-,18+/m1/s1
InChIKeyInChI1.03 GOYCBKVVHGALFQ-PJSAGSTRSA-N

Related Resource References

Resource NameReference
PubChem 137348161