4-methylsulfanyl-2-[[2-phenyl-4-(piperazin-2-ylmethylamino)benzoyl]amino]butanoic acid

C23H30N4O3S — CID 20699649

IUPAC4-methylsulfanyl-2-[[2-phenyl-4-(piperazin-2-ylmethylamino)benzoyl]amino]butanoic acid
SMILESCSCCC(NC(=O)c1ccc(NCC2CNCCN2)cc1-c1ccccc1)C(=O)O
InChIInChI=1S/C23H30N4O3S/c1-31-12-9-21(23(29)30)27-22(28)19-8-7-17(26-15-18-14-24-10-11-25-18)13-20(19)16-5-3-2-4-6-16/h2-8,13,18,21,24-26H,9-12,14-15H2,1H3,(H,27,28)(H,29,30)
InChIKeyRJHRFMSTYBTOAV-UHFFFAOYSA-N
MW442.59 g/mol
LogP2.26
Rot. Bonds10

About 4-methylsulfanyl-2-[[2-phenyl-4-(piperazin-2-ylmethylamino)benzoyl]amino]butanoic acid

4-methylsulfanyl-2-[[2-phenyl-4-(piperazin-2-ylmethylamino)benzoyl]amino]butanoic acid (PubChem CID 20699649) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[[2-phenyl-4-(piperazin-2-ylmethylamino)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[[2-phenyl-4-(piperazin-2-ylmethylamino)benzoyl]amino]butanoic acid
PubChem CID20699649
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC Name4-methylsulfanyl-2-[[2-phenyl-4-(piperazin-2-ylmethylamino)benzoyl]amino]butanoic acid
SMILESCSCCC(NC(=O)c1ccc(NCC2CNCCN2)cc1-c1ccccc1)C(=O)O
InChIInChI=1S/C23H30N4O3S/c1-31-12-9-21(23(29)30)27-22(28)19-8-7-17(26-15-18-14-24-10-11-25-18)13-20(19)16-5-3-2-4-6-16/h2-8,13,18,21,24-26H,9-12,14-15H2,1H3,(H,27,28)(H,29,30)
InChIKeyRJHRFMSTYBTOAV-UHFFFAOYSA-N
XLogP2.26
TPSA102.49 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 52.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 4-methylsulfanyl-2-[[2-phenyl-4-(piperazin-2-ylmethylamino)benzoyl]amino]butanoic acid with MolForge

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Related Compounds

(2S)-4-methylsulfanyl-2-[[2-phenyl-4-(piperidine-3-carbonylamino)benzoyl]amino]butanoic acid
CID 91203512
(2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid
CID 11519484
(2S)-2-[[4-[(1-methylimidazole-2-carbonyl)amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59927098
(2S)-2-[[2-benzyl-4-[[(2R,3S)-3-sulfanylpyrrolidin-2-yl]methylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 87983865
(2S)-4-methylsulfanyl-2-[[2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoyl]amino]butanoic acid
CID 11296263
4-methylsulfanyl-2-[[4-[(5-oxopyrrolidin-2-yl)methylsulfinamoyloxy]-2-phenylbenzoyl]amino]butanoic acid
CID 20623847
(2S)-2-[[2-benzyl-4-[(3-sulfonylpyrrolidin-2-yl)methylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 87984261
2-[[4-[3-(1H-imidazol-5-yl)propanoylamino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623362
2-[[4-iodo-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001394
(2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylsulfinamoylamino]methyl]-2-phenylbenzoyl]amino]butanoic acid
CID 59953435
(2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylcarbamothioylamino]methyl]-2-phenylbenzoyl]amino]butanoic acid
CID 59949591
lithium;hydride;2-[[2-(2-methylphenyl)-4-(4-phenylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281862

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[[2-phenyl-4-(piperazin-2-ylmethylamino)benzoyl]amino]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[[2-phenyl-4-(piperazin-2-ylmethylamino)benzoyl]amino]butanoic acid (CID 20699649) is 4-methylsulfanyl-2-[[2-phenyl-4-(piperazin-2-ylmethylamino)benzoyl]amino]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[[2-phenyl-4-(piperazin-2-ylmethylamino)benzoyl]amino]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[[2-phenyl-4-(piperazin-2-ylmethylamino)benzoyl]amino]butanoic acid is CSCCC(NC(=O)c1ccc(NCC2CNCCN2)cc1-c1ccccc1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-[[2-phenyl-4-(piperazin-2-ylmethylamino)benzoyl]amino]butanoic acid?
The InChIKey is RJHRFMSTYBTOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-31-12-9-21(23(29)30)27-22(28)19-8-7-17(26-15-18-14-24-10-11-25-18)13-20(19)16-5-3-2-4-6-16/h2-8,13,18,21,24-26H,9-12,14-15H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 4-methylsulfanyl-2-[[2-phenyl-4-(piperazin-2-ylmethylamino)benzoyl]amino]butanoic acid?
4-methylsulfanyl-2-[[2-phenyl-4-(piperazin-2-ylmethylamino)benzoyl]amino]butanoic acid has a molecular weight of 442.59 g/mol, XLogP of 2.26, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[[2-phenyl-4-(piperazin-2-ylmethylamino)benzoyl]amino]butanoic acid is sourced from PubChem (CID 20699649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).