(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide

C24H31FN2O2S — CID 100709260

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCSc1ccccc1
InChIInChI=1S/C24H31FN2O2S/c1-4-18(3)26-24(29)22(5-2)27(17-19-11-13-20(25)14-12-19)23(28)15-16-30-21-9-7-6-8-10-21/h6-14,18,22H,4-5,15-17H2,1-3H3,(H,26,29)/t18-,22+/m1/s1
InChIKeyOZNMMPHZLVNLCT-GCJKJVERSA-N
MW430.59 g/mol
LogP5.03
Rot. Bonds11

About (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide

(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide (PubChem CID 100709260) has the molecular formula C24H31FN2O2S and a molecular weight of 430.59 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide
PubChem CID100709260
Molecular FormulaC24H31FN2O2S
Molecular Weight430.59 g/mol
Exact Mass430.21
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCSc1ccccc1
InChIInChI=1S/C24H31FN2O2S/c1-4-18(3)26-24(29)22(5-2)27(17-19-11-13-20(25)14-12-19)23(28)15-16-30-21-9-7-6-8-10-21/h6-14,18,22H,4-5,15-17H2,1-3H3,(H,26,29)/t18-,22+/m1/s1
InChIKeyOZNMMPHZLVNLCT-GCJKJVERSA-N
XLogP5.03
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide with MolForge

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide
CID 100709385
(2R)-2-[(4-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-propylbutanamide
CID 100577478
(2S)-2-[benzyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100641578
(2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-(3-phenylpropanoyl)amino]butanamide
CID 100709483
(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide
CID 100726543
(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide
CID 100667706
(2S)-2-[benzyl(3-phenylsulfanylpropanoyl)amino]-N-[(2R)-butan-2-yl]propanamide
CID 100516253
(2R)-2-[benzyl(3-phenylsulfanylpropanoyl)amino]-N-[(2R)-butan-2-yl]propanamide
CID 100516233
(2R)-2-[benzyl(3-phenylsulfanylpropanoyl)amino]-N-[(2S)-butan-2-yl]propanamide
CID 100516244
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide
CID 100688735
(2S)-2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100652239
N-butan-2-yl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
CID 133227759

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide (CID 100709260) is (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCSc1ccccc1.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide?
The InChIKey is OZNMMPHZLVNLCT-GCJKJVERSA-N. The full InChI is InChI=1S/C24H31FN2O2S/c1-4-18(3)26-24(29)22(5-2)27(17-19-11-13-20(25)14-12-19)23(28)15-16-30-21-9-7-6-8-10-21/h6-14,18,22H,4-5,15-17H2,1-3H3,(H,26,29)/t18-,22+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide has a molecular weight of 430.59 g/mol, XLogP of 5.03, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide is sourced from PubChem (CID 100709260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).