(2S)-N-butyl-2-[(2-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]propanamide

C23H29FN2O2S — CID 100558343

IUPAC(2S)-N-butyl-2-[(2-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]propanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCSc1ccccc1
InChIInChI=1S/C23H29FN2O2S/c1-3-4-15-25-23(28)18(2)26(17-19-10-8-9-13-21(19)24)22(27)14-16-29-20-11-6-5-7-12-20/h5-13,18H,3-4,14-17H2,1-2H3,(H,25,28)/t18-/m0/s1
InChIKeyRIAMSSIKFJYNKA-SFHVURJKSA-N
MW416.56 g/mol
LogP4.64
Rot. Bonds11

About (2S)-N-butyl-2-[(2-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]propanamide

(2S)-N-butyl-2-[(2-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]propanamide (PubChem CID 100558343) has the molecular formula C23H29FN2O2S and a molecular weight of 416.56 g/mol. Its IUPAC name is (2S)-N-butyl-2-[(2-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]propanamide.

Molecular Properties

Compound Name(2S)-N-butyl-2-[(2-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]propanamide
PubChem CID100558343
Molecular FormulaC23H29FN2O2S
Molecular Weight416.56 g/mol
Exact Mass416.19
IUPAC Name(2S)-N-butyl-2-[(2-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]propanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCSc1ccccc1
InChIInChI=1S/C23H29FN2O2S/c1-3-4-15-25-23(28)18(2)26(17-19-10-8-9-13-21(19)24)22(27)14-16-29-20-11-6-5-7-12-20/h5-13,18H,3-4,14-17H2,1-2H3,(H,25,28)/t18-/m0/s1
InChIKeyRIAMSSIKFJYNKA-SFHVURJKSA-N
XLogP4.64
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.64
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

(2S)-N-butyl-2-[(2-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide
CID 100558400
N-[1-(butylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
CID 133257302
N-butyl-2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]propanamide
CID 132721724
2-[(2-methylphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-propylpropanamide
CID 132660980
(2R)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100719447
N-cyclohexyl-2-[(2-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]propanamide
CID 133174656
(2S)-2-[(3-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-butylpropanamide
CID 100565597
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2-fluorophenyl)methyl]butanamide
CID 100651815
(2R)-2-[(2-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-methylpropanamide
CID 100621984
(2S)-N-butyl-2-[(2-fluorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]propanamide
CID 100562497
(2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]propanamide
CID 100563738
(2S)-N-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100565173

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[(2-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]propanamide?
The IUPAC name of (2S)-N-butyl-2-[(2-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]propanamide (CID 100558343) is (2S)-N-butyl-2-[(2-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]propanamide.
What is the SMILES notation for (2S)-N-butyl-2-[(2-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]propanamide?
The canonical SMILES for (2S)-N-butyl-2-[(2-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]propanamide is CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCSc1ccccc1.
What is the InChIKey of (2S)-N-butyl-2-[(2-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]propanamide?
The InChIKey is RIAMSSIKFJYNKA-SFHVURJKSA-N. The full InChI is InChI=1S/C23H29FN2O2S/c1-3-4-15-25-23(28)18(2)26(17-19-10-8-9-13-21(19)24)22(27)14-16-29-20-11-6-5-7-12-20/h5-13,18H,3-4,14-17H2,1-2H3,(H,25,28)/t18-/m0/s1.
What are the key properties of (2S)-N-butyl-2-[(2-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]propanamide?
(2S)-N-butyl-2-[(2-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]propanamide has a molecular weight of 416.56 g/mol, XLogP of 4.64, 11 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-(3-phenylsulfanylpropanoyl)amino]propanamide is sourced from PubChem (CID 100558343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).