(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide

C24H31FN2O2 — CID 100677230

IUPAC(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
SMILESCC[C@H](C(=O)N[C@@H](C)CC)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1F
InChIInChI=1S/C24H31FN2O2/c1-5-18(4)26-24(29)22(6-2)27(16-19-11-9-10-17(3)14-19)23(28)15-20-12-7-8-13-21(20)25/h7-14,18,22H,5-6,15-16H2,1-4H3,(H,26,29)/t18-,22+/m0/s1
InChIKeyZCERHIVKMDADDT-PGRDOPGGSA-N
MW398.52 g/mol
LogP4.40
Rot. Bonds9

About (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide

(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide (PubChem CID 100677230) has the molecular formula C24H31FN2O2 and a molecular weight of 398.52 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
PubChem CID100677230
Molecular FormulaC24H31FN2O2
Molecular Weight398.52 g/mol
Exact Mass398.24
IUPAC Name(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
SMILESCC[C@H](C(=O)N[C@@H](C)CC)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1F
InChIInChI=1S/C24H31FN2O2/c1-5-18(4)26-24(29)22(6-2)27(16-19-11-9-10-17(3)14-19)23(28)15-20-12-7-8-13-21(20)25/h7-14,18,22H,5-6,15-16H2,1-4H3,(H,26,29)/t18-,22+/m0/s1
InChIKeyZCERHIVKMDADDT-PGRDOPGGSA-N
XLogP4.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-methylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100677108
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3-methylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100677148
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100676751
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100676740
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100676363
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100716442
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100666838
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100677093
(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-(3-phenylpropanoyl)amino]butanamide
CID 100667910
(2S)-N-[(2R)-butan-2-yl]-2-[3,3-diphenylpropanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 100674181
(2S)-N-cyclohexyl-2-[[2-(2-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100542409
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 125091097

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide (CID 100677230) is (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide is CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1F.
What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The InChIKey is ZCERHIVKMDADDT-PGRDOPGGSA-N. The full InChI is InChI=1S/C24H31FN2O2/c1-5-18(4)26-24(29)22(6-2)27(16-19-11-9-10-17(3)14-19)23(28)15-20-12-7-8-13-21(20)25/h7-14,18,22H,5-6,15-16H2,1-4H3,(H,26,29)/t18-,22+/m0/s1.
What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide has a molecular weight of 398.52 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100677230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).