(2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]propanamide

C22H26FIN2O3 — CID 100574307

IUPAC(2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C22H26FIN2O3/c1-4-15(2)25-22(28)16(3)26(13-17-5-7-18(23)8-6-17)21(27)14-29-20-11-9-19(24)10-12-20/h5-12,15-16H,4,13-14H2,1-3H3,(H,25,28)/t15-,16-/m1/s1
InChIKeyWWZYAIGHILARFN-HZPDHXFCSA-N
MW512.36 g/mol
LogP4.14
Rot. Bonds9

About (2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]propanamide

(2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]propanamide (PubChem CID 100574307) has the molecular formula C22H26FIN2O3 and a molecular weight of 512.36 g/mol. Its IUPAC name is (2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]propanamide
PubChem CID100574307
Molecular FormulaC22H26FIN2O3
Molecular Weight512.36 g/mol
Exact Mass512.10
IUPAC Name(2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C22H26FIN2O3/c1-4-15(2)25-22(28)16(3)26(13-17-5-7-18(23)8-6-17)21(27)14-29-20-11-9-19(24)10-12-20/h5-12,15-16H,4,13-14H2,1-3H3,(H,25,28)/t15-,16-/m1/s1
InChIKeyWWZYAIGHILARFN-HZPDHXFCSA-N
XLogP4.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.36
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-fluorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100575098
(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]propanamide
CID 100589927
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 100549077
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 100549094
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100573120
N-butan-2-yl-2-[[2-(4-fluorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132705495
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-iodophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100607789
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100575025
(2S)-2-[(4-fluorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 100690597
2-[benzyl-(2-phenoxyacetyl)amino]-N-butan-2-ylpropanamide
CID 132701864
(2S)-N-[(2S)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]propanamide
CID 100623510
(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-propanoylamino]propanamide
CID 100575272

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]propanamide?
The IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]propanamide (CID 100574307) is (2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]propanamide is CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(I)cc1.
What is the InChIKey of (2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]propanamide?
The InChIKey is WWZYAIGHILARFN-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H26FIN2O3/c1-4-15(2)25-22(28)16(3)26(13-17-5-7-18(23)8-6-17)21(27)14-29-20-11-9-19(24)10-12-20/h5-12,15-16H,4,13-14H2,1-3H3,(H,25,28)/t15-,16-/m1/s1.
What are the key properties of (2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]propanamide?
(2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]propanamide has a molecular weight of 512.36 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]propanamide is sourced from PubChem (CID 100574307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).