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

C24H31FN2O3 — CID 100676363

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccccc1F
InChIInChI=1S/C24H31FN2O3/c1-5-18(4)26-24(29)21(6-2)27(15-19-11-9-10-17(3)14-19)23(28)16-30-22-13-8-7-12-20(22)25/h7-14,18,21H,5-6,15-16H2,1-4H3,(H,26,29)/t18-,21-/m0/s1
InChIKeyXTZXFYVFPLJLSE-RXVVDRJESA-N
MW414.52 g/mol
LogP4.24
Rot. Bonds10

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

(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide (PubChem CID 100676363) 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-fluorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
PubChem CID100676363
Molecular FormulaC24H31FN2O3
Molecular Weight414.52 g/mol
Exact Mass414.23
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccccc1F
InChIInChI=1S/C24H31FN2O3/c1-5-18(4)26-24(29)21(6-2)27(15-19-11-9-10-17(3)14-19)23(28)16-30-22-13-8-7-12-20(22)25/h7-14,18,21H,5-6,15-16H2,1-4H3,(H,26,29)/t18-,21-/m0/s1
InChIKeyXTZXFYVFPLJLSE-RXVVDRJESA-N
XLogP4.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-fluorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132661248
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100666925
N-butan-2-yl-2-[(3-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide
CID 132713682
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100677230
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100667025
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100673689
(2S)-2-[benzyl-[2-(3-methylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100652517
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-iodophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100675295
(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
2-[[2-(2-fluorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132654004
N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]butanamide
CID 132710435

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide (CID 100676363) is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccccc1F.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The InChIKey is XTZXFYVFPLJLSE-RXVVDRJESA-N. The full InChI is InChI=1S/C24H31FN2O3/c1-5-18(4)26-24(29)21(6-2)27(15-19-11-9-10-17(3)14-19)23(28)16-30-22-13-8-7-12-20(22)25/h7-14,18,21H,5-6,15-16H2,1-4H3,(H,26,29)/t18-,21-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide has a molecular weight of 414.52 g/mol, XLogP of 4.24, 10 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-fluorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100676363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).