(2S)-3-(4-nitrophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid

C11H9F3N2O5 — CID 54228721

IUPAC(2S)-3-(4-nitrophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESO=C(O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)C(F)(F)F
InChIInChI=1S/C11H9F3N2O5/c12-11(13,14)10(19)15-8(9(17)18)5-6-1-3-7(4-2-6)16(20)21/h1-4,8H,5H2,(H,15,19)(H,17,18)/t8-/m0/s1
InChIKeyQHRNEDXPRFMWSK-QMMMGPOBSA-N
MW306.20 g/mol
LogP1.27
Rot. Bonds5

About (2S)-3-(4-nitrophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid

(2S)-3-(4-nitrophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid (PubChem CID 54228721) has the molecular formula C11H9F3N2O5 and a molecular weight of 306.20 g/mol. Its IUPAC name is (2S)-3-(4-nitrophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-nitrophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
PubChem CID54228721
Molecular FormulaC11H9F3N2O5
Molecular Weight306.20 g/mol
Exact Mass306.05
IUPAC Name(2S)-3-(4-nitrophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESO=C(O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)C(F)(F)F
InChIInChI=1S/C11H9F3N2O5/c12-11(13,14)10(19)15-8(9(17)18)5-6-1-3-7(4-2-6)16(20)21/h1-4,8H,5H2,(H,15,19)(H,17,18)/t8-/m0/s1
InChIKeyQHRNEDXPRFMWSK-QMMMGPOBSA-N
XLogP1.27
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-3-(4-nitrophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-nitrophenyl) (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 154191344
2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid
CID 87126063
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
2-[(2-methoxy-2-oxoacetyl)amino]-3-(4-nitrophenyl)propanoic acid
CID 175282105
(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-(4-nitrophenyl)propanoic acid
CID 139981275
(2S)-3-(4-hydroxyphenyl)-2-[(4-nitrobenzoyl)amino]propanoic acid
CID 102317776
(2S)-2-(cyclopentanecarbonylamino)-3-(4-nitrophenyl)propanoic acid
CID 163717216
(2S)-2-[[(2S)-2-(tert-butylsulfonylamino)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 122689727
(2R)-3-(2,3-dihydro-1H-inden-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 167734734
[(2S)-1-amino-3-(4-nitrophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid
CID 130300502
2-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid
CID 18919518
2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 102534941

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-nitrophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The IUPAC name of (2S)-3-(4-nitrophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid (CID 54228721) is (2S)-3-(4-nitrophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-nitrophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-nitrophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid is O=C(O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)C(F)(F)F.
What is the InChIKey of (2S)-3-(4-nitrophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The InChIKey is QHRNEDXPRFMWSK-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H9F3N2O5/c12-11(13,14)10(19)15-8(9(17)18)5-6-1-3-7(4-2-6)16(20)21/h1-4,8H,5H2,(H,15,19)(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-3-(4-nitrophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
(2S)-3-(4-nitrophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid has a molecular weight of 306.20 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-nitrophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid is sourced from PubChem (CID 54228721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).