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

C24H31FN2O3 — CID 100575260

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)cc1C
InChIInChI=1S/C24H31FN2O3/c1-6-18(4)26-24(29)19(5)27(14-20-8-10-21(25)11-9-20)23(28)15-30-22-12-7-16(2)13-17(22)3/h7-13,18-19H,6,14-15H2,1-5H3,(H,26,29)/t18-,19-/m0/s1
InChIKeyXDCVJSPMHOXZMB-OALUTQOASA-N
MW414.52 g/mol
LogP4.15
Rot. Bonds9

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

(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide (PubChem CID 100575260) has the molecular formula C24H31FN2O3 and a molecular weight of 414.52 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
PubChem CID100575260
Molecular FormulaC24H31FN2O3
Molecular Weight414.52 g/mol
Exact Mass414.23
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)cc1C
InChIInChI=1S/C24H31FN2O3/c1-6-18(4)26-24(29)19(5)27(14-20-8-10-21(25)11-9-20)23(28)15-30-22-12-7-16(2)13-17(22)3/h7-13,18-19H,6,14-15H2,1-5H3,(H,26,29)/t18-,19-/m0/s1
InChIKeyXDCVJSPMHOXZMB-OALUTQOASA-N
XLogP4.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide with MolForge

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Related Compounds

N-butan-2-yl-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 132707902
N-butan-2-yl-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132707005
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100573288
2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132661240
2-[benzyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-butan-2-ylpropanamide
CID 132704763
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 100547183
(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-(2,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132707003
(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-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]propanamide
CID 100564519
N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]propanamide
CID 132710989
2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide
CID 132661239

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide (CID 100575260) is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)cc1C.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?
The InChIKey is XDCVJSPMHOXZMB-OALUTQOASA-N. The full InChI is InChI=1S/C24H31FN2O3/c1-6-18(4)26-24(29)19(5)27(14-20-8-10-21(25)11-9-20)23(28)15-30-22-12-7-16(2)13-17(22)3/h7-13,18-19H,6,14-15H2,1-5H3,(H,26,29)/t18-,19-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide has a molecular weight of 414.52 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 100575260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).