(2S)-N-butyl-2-[(2-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide

C24H31FN2O2S — CID 100558400

IUPAC(2S)-N-butyl-2-[(2-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCSc1ccc(C)cc1
InChIInChI=1S/C24H31FN2O2S/c1-4-5-15-26-24(29)19(3)27(17-20-8-6-7-9-22(20)25)23(28)14-16-30-21-12-10-18(2)11-13-21/h6-13,19H,4-5,14-17H2,1-3H3,(H,26,29)/t19-/m0/s1
InChIKeyYZLBAUCBDLILJZ-IBGZPJMESA-N
MW430.59 g/mol
LogP4.95
Rot. Bonds11

About (2S)-N-butyl-2-[(2-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide

(2S)-N-butyl-2-[(2-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide (PubChem CID 100558400) has the molecular formula C24H31FN2O2S and a molecular weight of 430.59 g/mol. Its IUPAC name is (2S)-N-butyl-2-[(2-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-butyl-2-[(2-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide
PubChem CID100558400
Molecular FormulaC24H31FN2O2S
Molecular Weight430.59 g/mol
Exact Mass430.21
IUPAC Name(2S)-N-butyl-2-[(2-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCSc1ccc(C)cc1
InChIInChI=1S/C24H31FN2O2S/c1-4-5-15-26-24(29)19(3)27(17-20-8-6-7-9-22(20)25)23(28)14-16-30-21-12-10-18(2)11-13-21/h6-13,19H,4-5,14-17H2,1-3H3,(H,26,29)/t19-/m0/s1
InChIKeyYZLBAUCBDLILJZ-IBGZPJMESA-N
XLogP4.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-N-butyl-2-[(2-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-butyl-2-[(2-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]propanamide
CID 100558343
(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
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
(2R)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100719447
2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-butylpropanamide
CID 133151769
2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-ethylpropanamide
CID 132665972
2-[(2-fluorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-propylpropanamide
CID 132762793
(2S)-N-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100565173
N-ethyl-2-[(4-methylphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]propanamide
CID 132658024

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[(2-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide?
The IUPAC name of (2S)-N-butyl-2-[(2-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide (CID 100558400) is (2S)-N-butyl-2-[(2-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide.
What is the SMILES notation for (2S)-N-butyl-2-[(2-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide?
The canonical SMILES for (2S)-N-butyl-2-[(2-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide is CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCSc1ccc(C)cc1.
What is the InChIKey of (2S)-N-butyl-2-[(2-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide?
The InChIKey is YZLBAUCBDLILJZ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H31FN2O2S/c1-4-5-15-26-24(29)19(3)27(17-20-8-6-7-9-22(20)25)23(28)14-16-30-21-12-10-18(2)11-13-21/h6-13,19H,4-5,14-17H2,1-3H3,(H,26,29)/t19-/m0/s1.
What are the key properties of (2S)-N-butyl-2-[(2-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide?
(2S)-N-butyl-2-[(2-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide has a molecular weight of 430.59 g/mol, XLogP of 4.95, 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-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide is sourced from PubChem (CID 100558400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).