(2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylsulfonylmethyl)benzoyl]amino]butanoic acid

C24H24N2O5S2 — CID 10719665

IUPAC(2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylsulfonylmethyl)benzoyl]amino]butanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(CS(=O)(=O)c2cccnc2)cc1-c1ccccc1)C(=O)O
InChIInChI=1S/C24H24N2O5S2/c1-32-13-11-22(24(28)29)26-23(27)20-10-9-17(14-21(20)18-6-3-2-4-7-18)16-33(30,31)19-8-5-12-25-15-19/h2-10,12,14-15,22H,11,13,16H2,1H3,(H,26,27)(H,28,29)/t22-/m0/s1
InChIKeyOBEUKOHYPUKGHH-QFIPXVFZSA-N
MW484.60 g/mol
LogP3.66
Rot. Bonds10

About (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylsulfonylmethyl)benzoyl]amino]butanoic acid

(2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylsulfonylmethyl)benzoyl]amino]butanoic acid (PubChem CID 10719665) has the molecular formula C24H24N2O5S2 and a molecular weight of 484.60 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylsulfonylmethyl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylsulfonylmethyl)benzoyl]amino]butanoic acid
PubChem CID10719665
Molecular FormulaC24H24N2O5S2
Molecular Weight484.60 g/mol
Exact Mass484.11
IUPAC Name(2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylsulfonylmethyl)benzoyl]amino]butanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(CS(=O)(=O)c2cccnc2)cc1-c1ccccc1)C(=O)O
InChIInChI=1S/C24H24N2O5S2/c1-32-13-11-22(24(28)29)26-23(27)20-10-9-17(14-21(20)18-6-3-2-4-7-18)16-33(30,31)19-8-5-12-25-15-19/h2-10,12,14-15,22H,11,13,16H2,1H3,(H,26,27)(H,28,29)/t22-/m0/s1
InChIKeyOBEUKOHYPUKGHH-QFIPXVFZSA-N
XLogP3.66
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylsulfonylmethyl)benzoyl]amino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylsulfonylmethyl)benzoyl]amino]butanoic acid (CID 10719665) is (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylsulfonylmethyl)benzoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylsulfonylmethyl)benzoyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylsulfonylmethyl)benzoyl]amino]butanoic acid is CSCC[C@H](NC(=O)c1ccc(CS(=O)(=O)c2cccnc2)cc1-c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylsulfonylmethyl)benzoyl]amino]butanoic acid?
The InChIKey is OBEUKOHYPUKGHH-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H24N2O5S2/c1-32-13-11-22(24(28)29)26-23(27)20-10-9-17(14-21(20)18-6-3-2-4-7-18)16-33(30,31)19-8-5-12-25-15-19/h2-10,12,14-15,22H,11,13,16H2,1H3,(H,26,27)(H,28,29)/t22-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylsulfonylmethyl)benzoyl]amino]butanoic acid?
(2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylsulfonylmethyl)benzoyl]amino]butanoic acid has a molecular weight of 484.60 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylsulfonylmethyl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 10719665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).