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

C22H26F2N2O3 — CID 100575098

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-fluorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(F)cc1
InChIInChI=1S/C22H26F2N2O3/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
InChIKeyQBPPRRRBUWZLQM-CVEARBPZSA-N
MW404.46 g/mol
LogP3.68
Rot. Bonds9

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

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-fluorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide (PubChem CID 100575098) has the molecular formula C22H26F2N2O3 and a molecular weight of 404.46 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-fluorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-fluorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
PubChem CID100575098
Molecular FormulaC22H26F2N2O3
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-fluorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(F)cc1
InChIInChI=1S/C22H26F2N2O3/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
InChIKeyQBPPRRRBUWZLQM-CVEARBPZSA-N
XLogP3.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]propanamide
CID 100574307
(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
(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
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100708625
N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]propanamide
CID 132710989

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-fluorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-fluorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide (CID 100575098) is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-fluorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-fluorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-fluorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(F)cc1.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-fluorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?
The InChIKey is QBPPRRRBUWZLQM-CVEARBPZSA-N. The full InChI is InChI=1S/C22H26F2N2O3/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 (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-fluorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-fluorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide has a molecular weight of 404.46 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-fluorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 100575098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).