(2S)-2-[[4-[2-(5-pyridin-2-ylthiophen-2-yl)ethynyl]benzoyl]amino]butanoic acid

C22H18N2O3S — CID 155392848

IUPAC(2S)-2-[[4-[2-(5-pyridin-2-ylthiophen-2-yl)ethynyl]benzoyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)c1ccc(C#Cc2ccc(-c3ccccn3)s2)cc1)C(=O)O
InChIInChI=1S/C22H18N2O3S/c1-2-18(22(26)27)24-21(25)16-9-6-15(7-10-16)8-11-17-12-13-20(28-17)19-5-3-4-14-23-19/h3-7,9-10,12-14,18H,2H2,1H3,(H,24,25)(H,26,27)/t18-/m0/s1
InChIKeyAHZNPFIGPAKUOW-SFHVURJKSA-N
MW390.46 g/mol
LogP3.80
Rot. Bonds5

About (2S)-2-[[4-[2-(5-pyridin-2-ylthiophen-2-yl)ethynyl]benzoyl]amino]butanoic acid

(2S)-2-[[4-[2-(5-pyridin-2-ylthiophen-2-yl)ethynyl]benzoyl]amino]butanoic acid (PubChem CID 155392848) has the molecular formula C22H18N2O3S and a molecular weight of 390.46 g/mol. Its IUPAC name is (2S)-2-[[4-[2-(5-pyridin-2-ylthiophen-2-yl)ethynyl]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[2-(5-pyridin-2-ylthiophen-2-yl)ethynyl]benzoyl]amino]butanoic acid
PubChem CID155392848
Molecular FormulaC22H18N2O3S
Molecular Weight390.46 g/mol
Exact Mass390.10
IUPAC Name(2S)-2-[[4-[2-(5-pyridin-2-ylthiophen-2-yl)ethynyl]benzoyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)c1ccc(C#Cc2ccc(-c3ccccn3)s2)cc1)C(=O)O
InChIInChI=1S/C22H18N2O3S/c1-2-18(22(26)27)24-21(25)16-9-6-15(7-10-16)8-11-17-12-13-20(28-17)19-5-3-4-14-23-19/h3-7,9-10,12-14,18H,2H2,1H3,(H,24,25)(H,26,27)/t18-/m0/s1
InChIKeyAHZNPFIGPAKUOW-SFHVURJKSA-N
XLogP3.80
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-benzamido-4-methylpentanoic acid;platinum(4+);2-pyridin-2-ylpyridine;hydrate
CID 51041763
2-(quinoline-6-carbonylamino)butanoic acid
CID 62848486
bis(2-benzamido-3-phenylpropanoic acid);bis(platinum(4+));bis(2-pyridin-2-ylpyridine);nonahydrate
CID 51041539
4-(2-phenylethynyl)-N-(1-pyridin-2-ylethyl)benzamide
CID 24645517
2-[(4-methylsulfanylbenzoyl)amino]butanoic acid
CID 43387436
3-(5-pyridin-2-ylthiophen-2-yl)prop-2-yn-1-ol
CID 22631010
N-(1-amino-1-oxobutan-2-yl)-4-(2-pyridin-3-ylethynyl)benzamide
CID 171510007
N-[(2R)-pentan-2-yl]-4-(2-phenylethynyl)benzamide
CID 32690633
methyl (2S)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]butanoate
CID 89042744
N-propan-2-yl-4-pyridin-2-ylbenzamide
CID 59672619
(2R)-2-[(3-methylbenzoyl)amino]butanoic acid
CID 42255033
methyl (2R)-2-phenyl-2-[[4-(2-phenylethynyl)benzoyl]amino]acetate
CID 71580592

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-(5-pyridin-2-ylthiophen-2-yl)ethynyl]benzoyl]amino]butanoic acid?
The IUPAC name of (2S)-2-[[4-[2-(5-pyridin-2-ylthiophen-2-yl)ethynyl]benzoyl]amino]butanoic acid (CID 155392848) is (2S)-2-[[4-[2-(5-pyridin-2-ylthiophen-2-yl)ethynyl]benzoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-[[4-[2-(5-pyridin-2-ylthiophen-2-yl)ethynyl]benzoyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-[[4-[2-(5-pyridin-2-ylthiophen-2-yl)ethynyl]benzoyl]amino]butanoic acid is CC[C@H](NC(=O)c1ccc(C#Cc2ccc(-c3ccccn3)s2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[2-(5-pyridin-2-ylthiophen-2-yl)ethynyl]benzoyl]amino]butanoic acid?
The InChIKey is AHZNPFIGPAKUOW-SFHVURJKSA-N. The full InChI is InChI=1S/C22H18N2O3S/c1-2-18(22(26)27)24-21(25)16-9-6-15(7-10-16)8-11-17-12-13-20(28-17)19-5-3-4-14-23-19/h3-7,9-10,12-14,18H,2H2,1H3,(H,24,25)(H,26,27)/t18-/m0/s1.
What are the key properties of (2S)-2-[[4-[2-(5-pyridin-2-ylthiophen-2-yl)ethynyl]benzoyl]amino]butanoic acid?
(2S)-2-[[4-[2-(5-pyridin-2-ylthiophen-2-yl)ethynyl]benzoyl]amino]butanoic acid has a molecular weight of 390.46 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[2-(5-pyridin-2-ylthiophen-2-yl)ethynyl]benzoyl]amino]butanoic acid is sourced from PubChem (CID 155392848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).