2-[N-(1-methylsulfonylpropan-2-ylcarbamoyl)anilino]acetic acid

C13H18N2O5S — CID 64642672

IUPAC2-[N-(1-methylsulfonylpropan-2-ylcarbamoyl)anilino]acetic acid
SMILESCC(CS(C)(=O)=O)NC(=O)N(CC(=O)O)c1ccccc1
InChIInChI=1S/C13H18N2O5S/c1-10(9-21(2,19)20)14-13(18)15(8-12(16)17)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyRGMQEAOGOQHYQV-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.72
Rot. Bonds6

About 2-[N-(1-methylsulfonylpropan-2-ylcarbamoyl)anilino]acetic acid

2-[N-(1-methylsulfonylpropan-2-ylcarbamoyl)anilino]acetic acid (PubChem CID 64642672) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-[N-(1-methylsulfonylpropan-2-ylcarbamoyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[N-(1-methylsulfonylpropan-2-ylcarbamoyl)anilino]acetic acid
PubChem CID64642672
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name2-[N-(1-methylsulfonylpropan-2-ylcarbamoyl)anilino]acetic acid
SMILESCC(CS(C)(=O)=O)NC(=O)N(CC(=O)O)c1ccccc1
InChIInChI=1S/C13H18N2O5S/c1-10(9-21(2,19)20)14-13(18)15(8-12(16)17)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyRGMQEAOGOQHYQV-UHFFFAOYSA-N
XLogP0.72
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[N-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]anilino]acetic acid
CID 61499192
2-(N-[(2R)-2-aminopropanoyl]anilino)acetic acid
CID 78973201
2-[N-(3-methylsulfonylpropanoyl)anilino]acetic acid
CID 60830479
2-[N-(2-methylpropanoyl)anilino]acetic acid
CID 28764984
2-[N-[2-(methylamino)propanoyl]anilino]acetic acid
CID 62638791
3-[[butyl(phenyl)carbamoyl]amino]butanoic acid
CID 64585223
2-amino-N-(1-methylsulfonylpropan-2-yl)-2-phenylpropanamide
CID 64642432
2-[3-chloro-N-(3-methylbutan-2-ylcarbamoyl)anilino]acetic acid
CID 61186137
2-[N-(1-cyclopropylpropan-2-ylcarbamoyl)-4-methylanilino]acetic acid
CID 63995347
2-(N-(5-amino-4-methylpentanoyl)anilino)acetic acid
CID 82011215
2-(N-[2-methyl-3-(methylamino)propanoyl]anilino)acetic acid
CID 79202529
3-[N-(1-cyclopropylpropan-2-ylcarbamoyl)anilino]propanoic acid
CID 63996741

Frequently Asked Questions

What is the IUPAC name of 2-[N-(1-methylsulfonylpropan-2-ylcarbamoyl)anilino]acetic acid?
The IUPAC name of 2-[N-(1-methylsulfonylpropan-2-ylcarbamoyl)anilino]acetic acid (CID 64642672) is 2-[N-(1-methylsulfonylpropan-2-ylcarbamoyl)anilino]acetic acid.
What is the SMILES notation for 2-[N-(1-methylsulfonylpropan-2-ylcarbamoyl)anilino]acetic acid?
The canonical SMILES for 2-[N-(1-methylsulfonylpropan-2-ylcarbamoyl)anilino]acetic acid is CC(CS(C)(=O)=O)NC(=O)N(CC(=O)O)c1ccccc1.
What is the InChIKey of 2-[N-(1-methylsulfonylpropan-2-ylcarbamoyl)anilino]acetic acid?
The InChIKey is RGMQEAOGOQHYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-10(9-21(2,19)20)14-13(18)15(8-12(16)17)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 2-[N-(1-methylsulfonylpropan-2-ylcarbamoyl)anilino]acetic acid?
2-[N-(1-methylsulfonylpropan-2-ylcarbamoyl)anilino]acetic acid has a molecular weight of 314.36 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(1-methylsulfonylpropan-2-ylcarbamoyl)anilino]acetic acid is sourced from PubChem (CID 64642672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).