(2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)phenyl]carbamoylamino]butanoic acid

C24H25N3O4S — CID 59926965

IUPAC(2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)phenyl]carbamoylamino]butanoic acid
SMILESCSCC[C@H](NC(=O)Nc1ccc(COc2cccnc2)cc1-c1ccccc1)C(=O)O
InChIInChI=1S/C24H25N3O4S/c1-32-13-11-22(23(28)29)27-24(30)26-21-10-9-17(16-31-19-8-5-12-25-15-19)14-20(21)18-6-3-2-4-7-18/h2-10,12,14-15,22H,11,13,16H2,1H3,(H,28,29)(H2,26,27,30)/t22-/m0/s1
InChIKeyXLVOPAYLEHMZTE-QFIPXVFZSA-N
MW451.55 g/mol
LogP4.66
Rot. Bonds10

About (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)phenyl]carbamoylamino]butanoic acid

(2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)phenyl]carbamoylamino]butanoic acid (PubChem CID 59926965) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)phenyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)phenyl]carbamoylamino]butanoic acid
PubChem CID59926965
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC Name(2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)phenyl]carbamoylamino]butanoic acid
SMILESCSCC[C@H](NC(=O)Nc1ccc(COc2cccnc2)cc1-c1ccccc1)C(=O)O
InChIInChI=1S/C24H25N3O4S/c1-32-13-11-22(23(28)29)27-24(30)26-21-10-9-17(16-31-19-8-5-12-25-15-19)14-20(21)18-6-3-2-4-7-18/h2-10,12,14-15,22H,11,13,16H2,1H3,(H,28,29)(H2,26,27,30)/t22-/m0/s1
InChIKeyXLVOPAYLEHMZTE-QFIPXVFZSA-N
XLogP4.66
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)phenyl]carbamoylamino]butanoic acid
CID 20623816
4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid
CID 20623814
(2S)-2-[[2-(4-methoxyphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10790381
methanesulfonamide;(2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70151510
N-[1-[(4-methylpiperazin-1-yl)sulfonylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenyl-4-(pyridin-3-yloxymethyl)benzamide
CID 20624298
2-[(4-methyl-3-pyridinyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 63327509
2-[(2-ethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3281721
4-methylsulfanyl-2-(3-pyridin-3-ylpropanoylamino)butanoic acid
CID 43353459
2-[(2-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61190148
4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-3-ylsulfanylcarbothioylamino)methyl]benzoyl]amino]butanoic acid
CID 20623821
methyl 4-methylsulfanyl-2-[[2-phenyl-4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate
CID 23436154
2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528242

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)phenyl]carbamoylamino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)phenyl]carbamoylamino]butanoic acid (CID 59926965) is (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)phenyl]carbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)phenyl]carbamoylamino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)phenyl]carbamoylamino]butanoic acid is CSCC[C@H](NC(=O)Nc1ccc(COc2cccnc2)cc1-c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)phenyl]carbamoylamino]butanoic acid?
The InChIKey is XLVOPAYLEHMZTE-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-32-13-11-22(23(28)29)27-24(30)26-21-10-9-17(16-31-19-8-5-12-25-15-19)14-20(21)18-6-3-2-4-7-18/h2-10,12,14-15,22H,11,13,16H2,1H3,(H,28,29)(H2,26,27,30)/t22-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)phenyl]carbamoylamino]butanoic acid?
(2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)phenyl]carbamoylamino]butanoic acid has a molecular weight of 451.55 g/mol, XLogP of 4.66, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)phenyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 59926965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).