I1S

[(1S)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl]phosphonic acid

Created:	2011-03-08
Last modified:	2024-09-27

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	1
Bond Count	42
Aromatic Bond Count	12

2D diagram of I1S

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Chemical Component Summary
Name	[(1S)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl]phosphonic acid
Systematic Name (OpenEye OEToolkits)	[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphonic acid
Formula	C₁₆ H₁₈ N O₅ P
Molecular Weight	335.292
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O)(O)C(NC(=O)OCc1ccccc1)Cc2ccccc2
SMILES	CACTVS	3.370	O[P](O)(=O)[CH](Cc1ccccc1)NC(=O)OCc2ccccc2
SMILES	OpenEye OEToolkits	1.7.0	c1ccc(cc1)CC(NC(=O)OCc2ccccc2)P(=O)(O)O
Canonical SMILES	CACTVS	3.370	O[P](O)(=O)[C@@H](Cc1ccccc1)NC(=O)OCc2ccccc2
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1ccc(cc1)C[C@@H](NC(=O)OCc2ccccc2)P(=O)(O)O
InChI	InChI	1.03	InChI=1S/C16H18NO5P/c18-16(22-12-14-9-5-2-6-10-14)17-15(23(19,20)21)11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,17,18)(H2,19,20,21)/t15-/m0/s1
InChIKey	InChI	1.03	VSULGWZITIYPLP-HNNXBMFYSA-N

Related Resource References

Resource Name	Reference
PubChem	72706111

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