2-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoylamino]acetic acid

C13H18N2O5S — CID 119171670

IUPAC2-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoylamino]acetic acid
SMILESCc1ccc(S(=O)(=O)NCCC(=O)NCC(=O)O)cc1C
InChIInChI=1S/C13H18N2O5S/c1-9-3-4-11(7-10(9)2)21(19,20)15-6-5-12(16)14-8-13(17)18/h3-4,7,15H,5-6,8H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyZXTNYNTUAXYPGT-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.17
Rot. Bonds7

About 2-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoylamino]acetic acid

2-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoylamino]acetic acid (PubChem CID 119171670) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoylamino]acetic acid
PubChem CID119171670
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name2-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoylamino]acetic acid
SMILESCc1ccc(S(=O)(=O)NCCC(=O)NCC(=O)O)cc1C
InChIInChI=1S/C13H18N2O5S/c1-9-3-4-11(7-10(9)2)21(19,20)15-6-5-12(16)14-8-13(17)18/h3-4,7,15H,5-6,8H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyZXTNYNTUAXYPGT-UHFFFAOYSA-N
XLogP0.17
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3,4-dimethylphenyl)sulfonylamino]-N-propylpropanamide
CID 32736543
2-[3-[(3,4-dimethoxyphenyl)sulfonylamino]propanoylamino]acetic acid
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3-[(3,4-dimethylphenyl)sulfonylamino]-N-(2-methylpropyl)propanamide
CID 51159054
2-[3-[(4-acetylphenyl)sulfonylamino]propanoylamino]acetic acid
CID 120602769
N-[2-(4-chlorophenyl)ethyl]-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide
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N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]-3,4-dimethylbenzenesulfonamide
CID 30170531
3-[(3,4-dimethylphenyl)sulfonylamino]-N-[(5-ethylthiophen-2-yl)methyl]propanamide
CID 46475956
N-[4-[[3-[(3,4-dimethylphenyl)sulfonylamino]propanoylamino]methyl]phenyl]butanamide
CID 55848949
3-[(3,4-dimethylphenyl)sulfonylamino]-N-(3-iodo-4-methylphenyl)propanamide
CID 26890848
2-[2-[(3,4-dimethylphenyl)sulfonylamino]ethoxy]acetic acid
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N-[2-[2-[(3,4-dimethylphenyl)sulfonylamino]ethylamino]-2-oxoethyl]benzamide
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N-(1-adamantyl)-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide
CID 4009443

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoylamino]acetic acid?
The IUPAC name of 2-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoylamino]acetic acid (CID 119171670) is 2-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoylamino]acetic acid.
What is the SMILES notation for 2-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoylamino]acetic acid?
The canonical SMILES for 2-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoylamino]acetic acid is Cc1ccc(S(=O)(=O)NCCC(=O)NCC(=O)O)cc1C.
What is the InChIKey of 2-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoylamino]acetic acid?
The InChIKey is ZXTNYNTUAXYPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-9-3-4-11(7-10(9)2)21(19,20)15-6-5-12(16)14-8-13(17)18/h3-4,7,15H,5-6,8H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 2-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoylamino]acetic acid?
2-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoylamino]acetic acid has a molecular weight of 314.36 g/mol, XLogP of 0.17, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoylamino]acetic acid is sourced from PubChem (CID 119171670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).