(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide

C25H33FN2O3 — CID 100713028

IUPAC(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)c(C)c1
InChIInChI=1S/C25H33FN2O3/c1-6-19(5)27-25(30)23(7-2)28(15-20-9-11-21(26)12-10-20)24(29)16-31-22-13-8-17(3)18(4)14-22/h8-14,19,23H,6-7,15-16H2,1-5H3,(H,27,30)/t19-,23-/m1/s1
InChIKeyXUJKSDGFLFTOOB-AUSIDOKSSA-N
MW428.55 g/mol
LogP4.54
Rot. Bonds10

About (2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide

(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide (PubChem CID 100713028) has the molecular formula C25H33FN2O3 and a molecular weight of 428.55 g/mol. Its IUPAC name is (2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
PubChem CID100713028
Molecular FormulaC25H33FN2O3
Molecular Weight428.55 g/mol
Exact Mass428.25
IUPAC Name(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)c(C)c1
InChIInChI=1S/C25H33FN2O3/c1-6-19(5)27-25(30)23(7-2)28(15-20-9-11-21(26)12-10-20)24(29)16-31-22-13-8-17(3)18(4)14-22/h8-14,19,23H,6-7,15-16H2,1-5H3,(H,27,30)/t19-,23-/m1/s1
InChIKeyXUJKSDGFLFTOOB-AUSIDOKSSA-N
XLogP4.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide with MolForge

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100713909
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]butanamide
CID 132715415
(2R)-2-[benzyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100648355
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100708625
2-[benzyl-[2-(4-fluorophenoxy)acetyl]amino]-N-butan-2-ylbutanamide
CID 132705479
(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100684019
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 100705140
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 100705154
(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]butanamide
CID 100708756
(2R)-2-[benzyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100649756
(2S)-2-[benzyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100649766
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100573120

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
The IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide (CID 100713028) is (2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide.
What is the SMILES notation for (2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
The canonical SMILES for (2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)c(C)c1.
What is the InChIKey of (2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
The InChIKey is XUJKSDGFLFTOOB-AUSIDOKSSA-N. The full InChI is InChI=1S/C25H33FN2O3/c1-6-19(5)27-25(30)23(7-2)28(15-20-9-11-21(26)12-10-20)24(29)16-31-22-13-8-17(3)18(4)14-22/h8-14,19,23H,6-7,15-16H2,1-5H3,(H,27,30)/t19-,23-/m1/s1.
What are the key properties of (2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide has a molecular weight of 428.55 g/mol, XLogP of 4.54, 10 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-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 100713028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).