(2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanamide

C29H33FN2O3 — CID 100651965

IUPAC(2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cccc(C)c1
InChIInChI=1S/C29H33FN2O3/c1-3-4-17-31-29(34)27(19-23-12-6-5-7-13-23)32(20-24-14-8-9-16-26(24)30)28(33)21-35-25-15-10-11-22(2)18-25/h5-16,18,27H,3-4,17,19-21H2,1-2H3,(H,31,34)/t27-/m0/s1
InChIKeyDZVBGDMULSBWSK-MHZLTWQESA-N
MW476.59 g/mol
LogP5.07
Rot. Bonds12

About (2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanamide

(2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanamide (PubChem CID 100651965) has the molecular formula C29H33FN2O3 and a molecular weight of 476.59 g/mol. Its IUPAC name is (2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanamide
PubChem CID100651965
Molecular FormulaC29H33FN2O3
Molecular Weight476.59 g/mol
Exact Mass476.25
IUPAC Name(2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cccc(C)c1
InChIInChI=1S/C29H33FN2O3/c1-3-4-17-31-29(34)27(19-23-12-6-5-7-13-23)32(20-24-14-8-9-16-26(24)30)28(33)21-35-25-15-10-11-22(2)18-25/h5-16,18,27H,3-4,17,19-21H2,1-2H3,(H,31,34)/t27-/m0/s1
InChIKeyDZVBGDMULSBWSK-MHZLTWQESA-N
XLogP5.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.59
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-[[2-(3,5-dimethoxyphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133231988
2-[(2-fluorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262645
(2S)-N-butyl-2-[[2-(2-fluorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100652054
2-[(4-fluorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132614376
2-[benzyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152620
2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172440
N-ethyl-2-[[2-(3-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 132612194
N-butyl-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133231748
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-phenoxybutanamide
CID 100649229
(2S)-N-butyl-2-[(4-methylphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
CID 100598495
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132620726
(2S)-N-butyl-2-[[2-(4-iodophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100597415

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanamide (CID 100651965) is (2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cccc(C)c1.
What is the InChIKey of (2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanamide?
The InChIKey is DZVBGDMULSBWSK-MHZLTWQESA-N. The full InChI is InChI=1S/C29H33FN2O3/c1-3-4-17-31-29(34)27(19-23-12-6-5-7-13-23)32(20-24-14-8-9-16-26(24)30)28(33)21-35-25-15-10-11-22(2)18-25/h5-16,18,27H,3-4,17,19-21H2,1-2H3,(H,31,34)/t27-/m0/s1.
What are the key properties of (2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanamide?
(2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanamide has a molecular weight of 476.59 g/mol, XLogP of 5.07, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100651965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).