32Q

(2S)-2-[4-(aminomethyl)benzyl]-3-[(R)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]propanoic acid

Created: 2014-05-29
Last modified:  2014-09-24

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count2
Bond Count55
Aromatic Bond Count12
2D diagram of 32Q
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Chemical Component Summary

Name(2S)-2-[4-(aminomethyl)benzyl]-3-[(R)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]propanoic acid
Systematic Name (OpenEye OEToolkits)(2S)-2-[[4-(aminomethyl)phenyl]methyl]-3-[[(1R)-1-azanyl-3-phenyl-propyl]-oxidanyl-phosphoryl]propanoic acid
FormulaC20 H27 N2 O4 P
Molecular Weight390.413
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C(Cc1ccc(cc1)CN)CP(=O)(O)C(N)CCc2ccccc2
SMILESCACTVS3.385NCc1ccc(C[CH](C[P](O)(=O)[CH](N)CCc2ccccc2)C(O)=O)cc1
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)CCC(N)P(=O)(CC(Cc2ccc(cc2)CN)C(=O)O)O
Canonical SMILESCACTVS3.385 NCc1ccc(C[C@H](C[P](O)(=O)[C@@H](N)CCc2ccccc2)C(O)=O)cc1
Canonical SMILESOpenEye OEToolkits1.7.6 c1ccc(cc1)CC[C@H](N)P(=O)(C[C@@H](Cc2ccc(cc2)CN)C(=O)O)O
InChIInChI1.03 InChI=1S/C20H27N2O4P/c21-13-17-8-6-16(7-9-17)12-18(20(23)24)14-27(25,26)19(22)11-10-15-4-2-1-3-5-15/h1-9,18-19H,10-14,21-22H2,(H,23,24)(H,25,26)/t18-,19-/m1/s1
InChIKeyInChI1.03 XZFPYKBNMOQQLL-RTBURBONSA-N

Related Resource References

Resource NameReference
PubChem 78333422