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

C24H31FN2O2 — CID 100666838

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)Cc1ccccc1F
InChIInChI=1S/C24H31FN2O2/c1-5-18(4)26-24(29)22(6-2)27(16-20-13-8-7-11-17(20)3)23(28)15-19-12-9-10-14-21(19)25/h7-14,18,22H,5-6,15-16H2,1-4H3,(H,26,29)/t18-,22+/m1/s1
InChIKeyUXRKXSMGVFDYQI-GCJKJVERSA-N
MW398.52 g/mol
LogP4.40
Rot. Bonds9

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

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(2-methylphenyl)methyl]amino]butanamide (PubChem CID 100666838) has the molecular formula C24H31FN2O2 and a molecular weight of 398.52 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(2-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
PubChem CID100666838
Molecular FormulaC24H31FN2O2
Molecular Weight398.52 g/mol
Exact Mass398.24
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)Cc1ccccc1F
InChIInChI=1S/C24H31FN2O2/c1-5-18(4)26-24(29)22(6-2)27(16-20-13-8-7-11-17(20)3)23(28)15-19-12-9-10-14-21(19)25/h7-14,18,22H,5-6,15-16H2,1-4H3,(H,26,29)/t18-,22+/m1/s1
InChIKeyUXRKXSMGVFDYQI-GCJKJVERSA-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

2-[[2-(2-fluorophenyl)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132653781
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100716442
(2S)-2-[butanoyl-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100666291
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100677230
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 125103168
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-methylphenyl)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100687714
N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]butanamide
CID 132716647
N-cyclohexyl-2-[[2-(2-fluorophenyl)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132610236
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 100532383
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100658417
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichlorophenyl)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100666574
N-butan-2-yl-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133233836

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(2-methylphenyl)methyl]amino]butanamide (CID 100666838) is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(2-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(2-methylphenyl)methyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)Cc1ccccc1F.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The InChIKey is UXRKXSMGVFDYQI-GCJKJVERSA-N. The full InChI is InChI=1S/C24H31FN2O2/c1-5-18(4)26-24(29)22(6-2)27(16-20-13-8-7-11-17(20)3)23(28)15-19-12-9-10-14-21(19)25/h7-14,18,22H,5-6,15-16H2,1-4H3,(H,26,29)/t18-,22+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(2-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 (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(2-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100666838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).