[(2R)-2-amino-3-oxo-3-(3-phenylmethoxyanilino)propyl] 2,2,2-trifluoroacetate

C18H17F3N2O4 — CID 135386519

IUPAC[(2R)-2-amino-3-oxo-3-(3-phenylmethoxyanilino)propyl] 2,2,2-trifluoroacetate
SMILESN[C@H](COC(=O)C(F)(F)F)C(=O)Nc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C18H17F3N2O4/c19-18(20,21)17(25)27-11-15(22)16(24)23-13-7-4-8-14(9-13)26-10-12-5-2-1-3-6-12/h1-9,15H,10-11,22H2,(H,23,24)/t15-/m1/s1
InChIKeyKSPWSTLYIYGPIZ-OAHLLOKOSA-N
MW382.34 g/mol
LogP2.64
Rot. Bonds7

About [(2R)-2-amino-3-oxo-3-(3-phenylmethoxyanilino)propyl] 2,2,2-trifluoroacetate

[(2R)-2-amino-3-oxo-3-(3-phenylmethoxyanilino)propyl] 2,2,2-trifluoroacetate (PubChem CID 135386519) has the molecular formula C18H17F3N2O4 and a molecular weight of 382.34 g/mol. Its IUPAC name is [(2R)-2-amino-3-oxo-3-(3-phenylmethoxyanilino)propyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2R)-2-amino-3-oxo-3-(3-phenylmethoxyanilino)propyl] 2,2,2-trifluoroacetate
PubChem CID135386519
Molecular FormulaC18H17F3N2O4
Molecular Weight382.34 g/mol
Exact Mass382.11
IUPAC Name[(2R)-2-amino-3-oxo-3-(3-phenylmethoxyanilino)propyl] 2,2,2-trifluoroacetate
SMILESN[C@H](COC(=O)C(F)(F)F)C(=O)Nc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C18H17F3N2O4/c19-18(20,21)17(25)27-11-15(22)16(24)23-13-7-4-8-14(9-13)26-10-12-5-2-1-3-6-12/h1-9,15H,10-11,22H2,(H,23,24)/t15-/m1/s1
InChIKeyKSPWSTLYIYGPIZ-OAHLLOKOSA-N
XLogP2.64
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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(2S)-2-amino-N-[3-(2-methylpropoxy)phenyl]pentanamide
CID 93360101
4-[(3-acetamidophenoxy)methyl]benzoic acid
CID 28829525
(2S)-2-amino-4-methyl-N-[3-(pyridin-3-ylmethoxy)phenyl]pentanamide
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2-amino-N-(4-phenylmethoxyphenyl)pentanamide;hydrochloride
CID 119261538
(2S)-2-(6-methoxynaphthalen-2-yl)-N-(3-phenylmethoxyphenyl)propanamide
CID 54789941
(2R)-2-amino-4,4,4-trifluoro-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 135386298
3-methoxy-N-(3-phenylmethoxyphenyl)benzamide
CID 135564193
3-amino-4-oxo-4-(3-propoxyanilino)butanoic acid
CID 64894519
(2S)-2-amino-4-methyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]pentanamide;hydrochloride
CID 119727329
2-(3-methoxyphenoxy)-N-(4-phenylmethoxyphenyl)propanamide
CID 19203878

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-amino-3-oxo-3-(3-phenylmethoxyanilino)propyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2R)-2-amino-3-oxo-3-(3-phenylmethoxyanilino)propyl] 2,2,2-trifluoroacetate (CID 135386519) is [(2R)-2-amino-3-oxo-3-(3-phenylmethoxyanilino)propyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2R)-2-amino-3-oxo-3-(3-phenylmethoxyanilino)propyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2R)-2-amino-3-oxo-3-(3-phenylmethoxyanilino)propyl] 2,2,2-trifluoroacetate is N[C@H](COC(=O)C(F)(F)F)C(=O)Nc1cccc(OCc2ccccc2)c1.
What is the InChIKey of [(2R)-2-amino-3-oxo-3-(3-phenylmethoxyanilino)propyl] 2,2,2-trifluoroacetate?
The InChIKey is KSPWSTLYIYGPIZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H17F3N2O4/c19-18(20,21)17(25)27-11-15(22)16(24)23-13-7-4-8-14(9-13)26-10-12-5-2-1-3-6-12/h1-9,15H,10-11,22H2,(H,23,24)/t15-/m1/s1.
What are the key properties of [(2R)-2-amino-3-oxo-3-(3-phenylmethoxyanilino)propyl] 2,2,2-trifluoroacetate?
[(2R)-2-amino-3-oxo-3-(3-phenylmethoxyanilino)propyl] 2,2,2-trifluoroacetate has a molecular weight of 382.34 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-amino-3-oxo-3-(3-phenylmethoxyanilino)propyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 135386519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).