OAE

(2S,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

Created: 2011-04-01
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count46
Chiral Atom Count4
Bond Count47
Aromatic Bond Count6
2D diagram of OAE
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Chemical Component Summary

Name(2S,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)(2S,4S)-2-[(1R)-1-[[(2R)-2-azanyl-2-phenyl-ethanoyl]amino]-2-hydroxy-2-oxo-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
FormulaC16 H21 N3 O5 S
Molecular Weight367.42
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC(C(=O)O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccccc2)N
SMILESCACTVS3.370CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)[CH](N)c2ccccc2)C(O)=O
SMILESOpenEye OEToolkits1.7.0CC1(C(NC(S1)C(C(=O)O)NC(=O)C(c2ccccc2)N)C(=O)O)C
Canonical SMILESCACTVS3.370 CC1(C)S[C@H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@H](N)c2ccccc2)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.0 CC1([C@@H](N[C@@H](S1)[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)N)C(=O)O)C
InChIInChI1.03 InChI=1S/C16H21N3O5S/c1-16(2)11(15(23)24)19-13(25-16)10(14(21)22)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,13,19H,17H2,1-2H3,(H,18,20)(H,21,22)(H,23,24)/t9-,10+,11+,13+/m1/s1
InChIKeyInChI1.03 KDAWOPKDXRJNHV-BLFANLJRSA-N

Related Resource References

Resource NameReference
PubChem 53364402