2-[acetyl(propan-2-yl)amino]-2-(4-methylsulfanylphenyl)acetic acid

C14H19NO3S — CID 63704292

IUPAC2-[acetyl(propan-2-yl)amino]-2-(4-methylsulfanylphenyl)acetic acid
SMILESCSc1ccc(C(C(=O)O)N(C(C)=O)C(C)C)cc1
InChIInChI=1S/C14H19NO3S/c1-9(2)15(10(3)16)13(14(17)18)11-5-7-12(19-4)8-6-11/h5-9,13H,1-4H3,(H,17,18)
InChIKeyMGTRRWQRTZRHNM-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.79
Rot. Bonds5

About 2-[acetyl(propan-2-yl)amino]-2-(4-methylsulfanylphenyl)acetic acid

2-[acetyl(propan-2-yl)amino]-2-(4-methylsulfanylphenyl)acetic acid (PubChem CID 63704292) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[acetyl(propan-2-yl)amino]-2-(4-methylsulfanylphenyl)acetic acid.

Molecular Properties

Compound Name2-[acetyl(propan-2-yl)amino]-2-(4-methylsulfanylphenyl)acetic acid
PubChem CID63704292
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name2-[acetyl(propan-2-yl)amino]-2-(4-methylsulfanylphenyl)acetic acid
SMILESCSc1ccc(C(C(=O)O)N(C(C)=O)C(C)C)cc1
InChIInChI=1S/C14H19NO3S/c1-9(2)15(10(3)16)13(14(17)18)11-5-7-12(19-4)8-6-11/h5-9,13H,1-4H3,(H,17,18)
InChIKeyMGTRRWQRTZRHNM-UHFFFAOYSA-N
XLogP2.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[acetyl(propan-2-yl)amino]-2-(4-tert-butylphenyl)acetic acid
CID 63703523
2-(N-methylanilino)-2-(4-methylsulfanylphenyl)acetic acid
CID 84747006
2-fluoro-2-(4-methylsulfanylphenyl)acetic acid
CID 22350081
2-[acetyl(propan-2-yl)amino]-2-pyridin-3-ylacetic acid
CID 55233795
3-[[carboxy-(4-methylsulfanylphenyl)methyl]-ethylamino]propanoic acid
CID 84747020
3-(dimethylamino)-2-methyl-3-(4-methylsulfanylphenyl)propanoic acid
CID 116908085
2-[acetyl(propan-2-yl)amino]-2-(1-propan-2-ylpyrazol-4-yl)acetic acid
CID 114075736
2-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(4-methylsulfanylphenyl)acetic acid
CID 72917030
2-[1-[1-(4-methylsulfanylphenyl)ethyl]azetidin-3-yl]propanoic acid
CID 116684512
2-[methyl-[1-(4-methylsulfanylphenyl)ethyl]amino]butanoic acid
CID 65067889
1-bromo-1-(4-methylsulfanylphenyl)propan-2-one
CID 116859812
2-amino-N,N-dimethyl-2-(4-methylsulfanylphenyl)acetamide
CID 116850141

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(propan-2-yl)amino]-2-(4-methylsulfanylphenyl)acetic acid?
The IUPAC name of 2-[acetyl(propan-2-yl)amino]-2-(4-methylsulfanylphenyl)acetic acid (CID 63704292) is 2-[acetyl(propan-2-yl)amino]-2-(4-methylsulfanylphenyl)acetic acid.
What is the SMILES notation for 2-[acetyl(propan-2-yl)amino]-2-(4-methylsulfanylphenyl)acetic acid?
The canonical SMILES for 2-[acetyl(propan-2-yl)amino]-2-(4-methylsulfanylphenyl)acetic acid is CSc1ccc(C(C(=O)O)N(C(C)=O)C(C)C)cc1.
What is the InChIKey of 2-[acetyl(propan-2-yl)amino]-2-(4-methylsulfanylphenyl)acetic acid?
The InChIKey is MGTRRWQRTZRHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-9(2)15(10(3)16)13(14(17)18)11-5-7-12(19-4)8-6-11/h5-9,13H,1-4H3,(H,17,18).
What are the key properties of 2-[acetyl(propan-2-yl)amino]-2-(4-methylsulfanylphenyl)acetic acid?
2-[acetyl(propan-2-yl)amino]-2-(4-methylsulfanylphenyl)acetic acid has a molecular weight of 281.38 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(propan-2-yl)amino]-2-(4-methylsulfanylphenyl)acetic acid is sourced from PubChem (CID 63704292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).