(4-nitrophenyl) (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate

C17H13F3N2O5 — CID 154191344

IUPAC(4-nitrophenyl) (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccccc1)NC(=O)C(F)(F)F
InChIInChI=1S/C17H13F3N2O5/c18-17(19,20)16(24)21-14(10-11-4-2-1-3-5-11)15(23)27-13-8-6-12(7-9-13)22(25)26/h1-9,14H,10H2,(H,21,24)/t14-/m0/s1
InChIKeySLILVYQURBFJIA-AWEZNQCLSA-N
MW382.29 g/mol
LogP2.79
Rot. Bonds6

About (4-nitrophenyl) (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate

(4-nitrophenyl) (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 154191344) has the molecular formula C17H13F3N2O5 and a molecular weight of 382.29 g/mol. Its IUPAC name is (4-nitrophenyl) (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Name(4-nitrophenyl) (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID154191344
Molecular FormulaC17H13F3N2O5
Molecular Weight382.29 g/mol
Exact Mass382.08
IUPAC Name(4-nitrophenyl) (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccccc1)NC(=O)C(F)(F)F
InChIInChI=1S/C17H13F3N2O5/c18-17(19,20)16(24)21-14(10-11-4-2-1-3-5-11)15(23)27-13-8-6-12(7-9-13)22(25)26/h1-9,14H,10H2,(H,21,24)/t14-/m0/s1
InChIKeySLILVYQURBFJIA-AWEZNQCLSA-N
XLogP2.79
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(4-nitrophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 54228721
tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate
CID 66953158
(4-nitrophenyl) (2S)-2-amino-3-phenylpropanoate
CID 10924141
(4-nitrophenyl) (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 100958295
bis(4-nitrophenyl) (2R)-2-benzylbutanedioate
CID 15816859
tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11130916
propyl 3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11347207
(4-nitrophenyl)methyl 2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid
CID 44784119
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate
CID 70581994
ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 12607993
4-[(2S)-2-[[(2S)-1-(4-nitrophenoxy)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 101044201

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of (4-nitrophenyl) (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 154191344) is (4-nitrophenyl) (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for (4-nitrophenyl) (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for (4-nitrophenyl) (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate is O=C(Oc1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccccc1)NC(=O)C(F)(F)F.
What is the InChIKey of (4-nitrophenyl) (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is SLILVYQURBFJIA-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H13F3N2O5/c18-17(19,20)16(24)21-14(10-11-4-2-1-3-5-11)15(23)27-13-8-6-12(7-9-13)22(25)26/h1-9,14H,10H2,(H,21,24)/t14-/m0/s1.
What are the key properties of (4-nitrophenyl) (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
(4-nitrophenyl) (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 382.29 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 154191344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).