2-[[2-(2-methylphenyl)-4-(2-pyrimidin-5-ylethynyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C25H23N3O3S — CID 20649014

IUPAC2-[[2-(2-methylphenyl)-4-(2-pyrimidin-5-ylethynyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(C#Cc2cncnc2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C25H23N3O3S/c1-17-5-3-4-6-20(17)22-13-18(7-8-19-14-26-16-27-15-19)9-10-21(22)24(29)28-23(25(30)31)11-12-32-2/h3-6,9-10,13-16,23H,11-12H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyDNXASXAHGPXOAK-UHFFFAOYSA-N
MW445.54 g/mol
LogP3.79
Rot. Bonds7

About 2-[[2-(2-methylphenyl)-4-(2-pyrimidin-5-ylethynyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-(2-methylphenyl)-4-(2-pyrimidin-5-ylethynyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 20649014) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is 2-[[2-(2-methylphenyl)-4-(2-pyrimidin-5-ylethynyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(2-methylphenyl)-4-(2-pyrimidin-5-ylethynyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID20649014
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC Name2-[[2-(2-methylphenyl)-4-(2-pyrimidin-5-ylethynyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(C#Cc2cncnc2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C25H23N3O3S/c1-17-5-3-4-6-20(17)22-13-18(7-8-19-14-26-16-27-15-19)9-10-21(22)24(29)28-23(25(30)31)11-12-32-2/h3-6,9-10,13-16,23H,11-12H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyDNXASXAHGPXOAK-UHFFFAOYSA-N
XLogP3.79
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-iodo-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001394
lithium;hydride;2-[[2-(2-methylphenyl)-4-(4-phenylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281862
2-[[2-(2-methylphenyl)-4-(2-phenylethenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70227998
2-[[2-(2-methylphenyl)-4-(4-phenylbutyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20649028
(2S)-2-[[2-(2-methylphenyl)-4-(3-phenylpropyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953453
CID 70226086
CID 70226086
lithium;2-[[4-[(E)-2-(4-chloro-3-pyridinyl)ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173224937
2-[[2-(2-methylphenyl)-4-(3-phenylpropoxy)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014254
(2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59926518
lithium 2-[[2-(2-methylphenyl)-4-[2-(2-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001442
lithium;hydride;2-[[2-(2-methylphenyl)-4-(phenylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281779
(2S)-2-[[2-(2-methylphenyl)-4-(1,3-thiazol-5-ylmethoxycarbonylamino)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 57201954

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methylphenyl)-4-(2-pyrimidin-5-ylethynyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-(2-methylphenyl)-4-(2-pyrimidin-5-ylethynyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 20649014) is 2-[[2-(2-methylphenyl)-4-(2-pyrimidin-5-ylethynyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-(2-methylphenyl)-4-(2-pyrimidin-5-ylethynyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-(2-methylphenyl)-4-(2-pyrimidin-5-ylethynyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1ccc(C#Cc2cncnc2)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of 2-[[2-(2-methylphenyl)-4-(2-pyrimidin-5-ylethynyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is DNXASXAHGPXOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-17-5-3-4-6-20(17)22-13-18(7-8-19-14-26-16-27-15-19)9-10-21(22)24(29)28-23(25(30)31)11-12-32-2/h3-6,9-10,13-16,23H,11-12H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 2-[[2-(2-methylphenyl)-4-(2-pyrimidin-5-ylethynyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-(2-methylphenyl)-4-(2-pyrimidin-5-ylethynyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 445.54 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methylphenyl)-4-(2-pyrimidin-5-ylethynyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 20649014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).