(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide

C22H26ClFN2O3 — CID 100575025

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1cccc(Cl)c1
InChIInChI=1S/C22H26ClFN2O3/c1-4-15(2)25-22(28)16(3)26(13-17-8-10-19(24)11-9-17)21(27)14-29-20-7-5-6-18(23)12-20/h5-12,15-16H,4,13-14H2,1-3H3,(H,25,28)/t15-,16+/m1/s1
InChIKeyFSXCFSBYTKGIBR-CVEARBPZSA-N
MW420.91 g/mol
LogP4.19
Rot. Bonds9

About (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide (PubChem CID 100575025) has the molecular formula C22H26ClFN2O3 and a molecular weight of 420.91 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
PubChem CID100575025
Molecular FormulaC22H26ClFN2O3
Molecular Weight420.91 g/mol
Exact Mass420.16
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1cccc(Cl)c1
InChIInChI=1S/C22H26ClFN2O3/c1-4-15(2)25-22(28)16(3)26(13-17-8-10-19(24)11-9-17)21(27)14-29-20-7-5-6-18(23)12-20/h5-12,15-16H,4,13-14H2,1-3H3,(H,25,28)/t15-,16+/m1/s1
InChIKeyFSXCFSBYTKGIBR-CVEARBPZSA-N
XLogP4.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.91
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]propanamide
CID 100566420
2-[[2-(3-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132662871
(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-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100573120
N-butan-2-yl-2-[(3-chlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide
CID 133225384
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 100598935
2-[[2-(3-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132667171
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 100557954
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100575415
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 100583258
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132947080
(2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]propanamide
CID 100574307

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide (CID 100575025) is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1cccc(Cl)c1.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?
The InChIKey is FSXCFSBYTKGIBR-CVEARBPZSA-N. The full InChI is InChI=1S/C22H26ClFN2O3/c1-4-15(2)25-22(28)16(3)26(13-17-8-10-19(24)11-9-17)21(27)14-29-20-7-5-6-18(23)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-(3-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide has a molecular weight of 420.91 g/mol, XLogP of 4.19, 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-(3-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 100575025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).