2-acetamido-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid

C14H19NO3S — CID 64583484

IUPAC2-acetamido-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid
SMILESCC(=O)NC(CSc1ccc(C(C)C)cc1)C(=O)O
InChIInChI=1S/C14H19NO3S/c1-9(2)11-4-6-12(7-5-11)19-8-13(14(17)18)15-10(3)16/h4-7,9,13H,8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyGKBWVORYBYWCBO-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.49
Rot. Bonds6

About 2-acetamido-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid

2-acetamido-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid (PubChem CID 64583484) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-acetamido-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid
PubChem CID64583484
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name2-acetamido-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid
SMILESCC(=O)NC(CSc1ccc(C(C)C)cc1)C(=O)O
InChIInChI=1S/C14H19NO3S/c1-9(2)11-4-6-12(7-5-11)19-8-13(14(17)18)15-10(3)16/h4-7,9,13H,8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyGKBWVORYBYWCBO-UHFFFAOYSA-N
XLogP2.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid
CID 21322489
2-acetamido-3-(4-acetamidophenyl)sulfanylpropanoic acid
CID 64582885
2-acetamido-3-[4-(methylsulfamoyl)phenyl]sulfanylpropanoic acid
CID 107768491
2-acetamido-3-(4-amino-3-chlorophenyl)sulfanylpropanoic acid
CID 79149694
2-acetamido-N-(oxolan-2-ylmethyl)-3-(4-propan-2-ylphenyl)sulfanylpropanamide
CID 3955378
methyl (2R)-2-acetamido-3-phenylsulfanylpropanoate
CID 2723737
2-acetamido-3-(2,5-dichlorophenyl)sulfanylpropanoic acid
CID 64583085
2-acetamido-3-[(6-nitro-3-pyridinyl)sulfanyl]propanoic acid
CID 107768410
2-acetamido-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoic acid
CID 64581096
(2R)-2-acetamido-3-pyrimidin-2-ylsulfanylpropanoic acid
CID 107775218
2-acetamido-3-[2-hydroxy-1-(4-methoxyphenyl)propyl]sulfanylpropanoic acid
CID 86273290
2-acetamido-3-pyridin-2-ylsulfanylpropanoic acid
CID 64582685

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid?
The IUPAC name of 2-acetamido-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid (CID 64583484) is 2-acetamido-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid is CC(=O)NC(CSc1ccc(C(C)C)cc1)C(=O)O.
What is the InChIKey of 2-acetamido-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid?
The InChIKey is GKBWVORYBYWCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-9(2)11-4-6-12(7-5-11)19-8-13(14(17)18)15-10(3)16/h4-7,9,13H,8H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-acetamido-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid?
2-acetamido-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid has a molecular weight of 281.38 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 64583484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).