2-acetamido-3-[(4-pyridin-2-ylphenyl)methylsulfanyl]propanoic acid

C17H18N2O3S — CID 139600522

IUPAC2-acetamido-3-[(4-pyridin-2-ylphenyl)methylsulfanyl]propanoic acid
SMILESCC(=O)NC(CSCc1ccc(-c2ccccn2)cc1)C(=O)O
InChIInChI=1S/C17H18N2O3S/c1-12(20)19-16(17(21)22)11-23-10-13-5-7-14(8-6-13)15-4-2-3-9-18-15/h2-9,16H,10-11H2,1H3,(H,19,20)(H,21,22)
InChIKeyXZBPUXNKKKMWON-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.57
Rot. Bonds7

About 2-acetamido-3-[(4-pyridin-2-ylphenyl)methylsulfanyl]propanoic acid

2-acetamido-3-[(4-pyridin-2-ylphenyl)methylsulfanyl]propanoic acid (PubChem CID 139600522) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-acetamido-3-[(4-pyridin-2-ylphenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[(4-pyridin-2-ylphenyl)methylsulfanyl]propanoic acid
PubChem CID139600522
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name2-acetamido-3-[(4-pyridin-2-ylphenyl)methylsulfanyl]propanoic acid
SMILESCC(=O)NC(CSCc1ccc(-c2ccccn2)cc1)C(=O)O
InChIInChI=1S/C17H18N2O3S/c1-12(20)19-16(17(21)22)11-23-10-13-5-7-14(8-6-13)15-4-2-3-9-18-15/h2-9,16H,10-11H2,1H3,(H,19,20)(H,21,22)
InChIKeyXZBPUXNKKKMWON-UHFFFAOYSA-N
XLogP2.57
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetamido-3-pyridin-2-ylsulfanylpropanoic acid
CID 64582685
2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid
CID 112650448
(2R)-2-acetamido-3-[(4-methoxycarbonylphenyl)methylsulfanyl]propanoic acid
CID 107774236
2-acetamido-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid
CID 20787700
2-acetamido-3-[(2-chlorophenyl)methylsulfanyl]propanoic acid
CID 53462760
2-acetamido-3-(benzyldisulfanyl)propanoic acid
CID 175403676
2-phenylpyridine;propan-2-one
CID 174845023
(2R)-2-acetamido-3-(1,3-benzodioxol-5-ylmethylsulfanyl)propanoic acid
CID 107774453
(2R)-2-acetamido-3-pyrimidin-2-ylsulfanylpropanoic acid
CID 107775218
(2R)-3-(naphthalen-2-ylmethylsulfanyl)-2-(pyridine-2-carbonylamino)propanoic acid
CID 70694207
(2R)-2-acetamido-3-(benzyltrisulfanyl)propanoic acid
CID 88914982
(2R)-2-acetamido-3-(3-phenylpropylsulfanyl)propanoic acid
CID 107774425

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[(4-pyridin-2-ylphenyl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[(4-pyridin-2-ylphenyl)methylsulfanyl]propanoic acid (CID 139600522) is 2-acetamido-3-[(4-pyridin-2-ylphenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[(4-pyridin-2-ylphenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[(4-pyridin-2-ylphenyl)methylsulfanyl]propanoic acid is CC(=O)NC(CSCc1ccc(-c2ccccn2)cc1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[(4-pyridin-2-ylphenyl)methylsulfanyl]propanoic acid?
The InChIKey is XZBPUXNKKKMWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-12(20)19-16(17(21)22)11-23-10-13-5-7-14(8-6-13)15-4-2-3-9-18-15/h2-9,16H,10-11H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-acetamido-3-[(4-pyridin-2-ylphenyl)methylsulfanyl]propanoic acid?
2-acetamido-3-[(4-pyridin-2-ylphenyl)methylsulfanyl]propanoic acid has a molecular weight of 330.41 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[(4-pyridin-2-ylphenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 139600522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).