2-(4-fluorophenyl)acetamide;(2S)-3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C22H26FIN2O5 — CID 67564246

IUPAC2-(4-fluorophenyl)acetamide;(2S)-3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)O.NC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C14H18INO4.C8H8FNO/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-4-6-10(15)7-5-9;9-7-3-1-6(2-4-7)5-8(10)11/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18);1-4H,5H2,(H2,10,11)/t11-;/m0./s1
InChIKeyNKXUIERHXXGRNG-MERQFXBCSA-N
MW544.36 g/mol
LogP3.67
Rot. Bonds6

About 2-(4-fluorophenyl)acetamide;(2S)-3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

2-(4-fluorophenyl)acetamide;(2S)-3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 67564246) has the molecular formula C22H26FIN2O5 and a molecular weight of 544.36 g/mol. Its IUPAC name is 2-(4-fluorophenyl)acetamide;(2S)-3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)acetamide;(2S)-3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID67564246
Molecular FormulaC22H26FIN2O5
Molecular Weight544.36 g/mol
Exact Mass544.09
IUPAC Name2-(4-fluorophenyl)acetamide;(2S)-3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)O.NC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C14H18INO4.C8H8FNO/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-4-6-10(15)7-5-9;9-7-3-1-6(2-4-7)5-8(10)11/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18);1-4H,5H2,(H2,10,11)/t11-;/m0./s1
InChIKeyNKXUIERHXXGRNG-MERQFXBCSA-N
XLogP3.67
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.36
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196
tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 162237928
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438
(2S)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154814740
propan-2-yl (2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 24879994
3-[4-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103841364
(2S)-4-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 172894211
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
(2S)-3-[4-(2,4-difluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 172915570
2-methylpropyl (2S)-3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 170073443
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid
CID 129388546

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)acetamide;(2S)-3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 2-(4-fluorophenyl)acetamide;(2S)-3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 67564246) is 2-(4-fluorophenyl)acetamide;(2S)-3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 2-(4-fluorophenyl)acetamide;(2S)-3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 2-(4-fluorophenyl)acetamide;(2S)-3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)O.NC(=O)Cc1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)acetamide;(2S)-3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is NKXUIERHXXGRNG-MERQFXBCSA-N. The full InChI is InChI=1S/C14H18INO4.C8H8FNO/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-4-6-10(15)7-5-9;9-7-3-1-6(2-4-7)5-8(10)11/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18);1-4H,5H2,(H2,10,11)/t11-;/m0./s1.
What are the key properties of 2-(4-fluorophenyl)acetamide;(2S)-3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
2-(4-fluorophenyl)acetamide;(2S)-3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 544.36 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)acetamide;(2S)-3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 67564246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).