5-acetamido-2-(2-methylsulfanylethylcarbamoylamino)benzoic acid

C13H17N3O4S — CID 63957483

IUPAC5-acetamido-2-(2-methylsulfanylethylcarbamoylamino)benzoic acid
SMILESCSCCNC(=O)Nc1ccc(NC(C)=O)cc1C(=O)O
InChIInChI=1S/C13H17N3O4S/c1-8(17)15-9-3-4-11(10(7-9)12(18)19)16-13(20)14-5-6-21-2/h3-4,7H,5-6H2,1-2H3,(H,15,17)(H,18,19)(H2,14,16,20)
InChIKeyRIUYBWVBDDORLE-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.83
Rot. Bonds6

About 5-acetamido-2-(2-methylsulfanylethylcarbamoylamino)benzoic acid

5-acetamido-2-(2-methylsulfanylethylcarbamoylamino)benzoic acid (PubChem CID 63957483) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 5-acetamido-2-(2-methylsulfanylethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name5-acetamido-2-(2-methylsulfanylethylcarbamoylamino)benzoic acid
PubChem CID63957483
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name5-acetamido-2-(2-methylsulfanylethylcarbamoylamino)benzoic acid
SMILESCSCCNC(=O)Nc1ccc(NC(C)=O)cc1C(=O)O
InChIInChI=1S/C13H17N3O4S/c1-8(17)15-9-3-4-11(10(7-9)12(18)19)16-13(20)14-5-6-21-2/h3-4,7H,5-6H2,1-2H3,(H,15,17)(H,18,19)(H2,14,16,20)
InChIKeyRIUYBWVBDDORLE-UHFFFAOYSA-N
XLogP1.83
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
CID 63959210
5-fluoro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
CID 63957731
5-chloro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
CID 63957725
5-acetamido-2-[3-(methyldisulfanyl)propanoylamino]benzoic acid
CID 20813442
5-acetamido-2-[(2-acetamidoacetyl)amino]benzoic acid
CID 24705583
5-acetamido-2-[3-(ethylamino)propanoylamino]benzoic acid
CID 62836110
2-(2-acetamidoethylcarbamoylamino)-5-iodobenzoic acid
CID 63111465
2-acetamido-5-(phenylcarbamoylamino)benzoic acid
CID 3020564
5-acetamido-2-[2-(methylamino)propanoylamino]benzoic acid
CID 62638607
5-acetamido-2-(but-3-ynoylamino)benzoic acid
CID 114028463
5-acetamido-2-(prop-2-enoylamino)benzoic acid
CID 24696899
5-acetamido-2-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoic acid
CID 61157962

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-(2-methylsulfanylethylcarbamoylamino)benzoic acid?
The IUPAC name of 5-acetamido-2-(2-methylsulfanylethylcarbamoylamino)benzoic acid (CID 63957483) is 5-acetamido-2-(2-methylsulfanylethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 5-acetamido-2-(2-methylsulfanylethylcarbamoylamino)benzoic acid?
The canonical SMILES for 5-acetamido-2-(2-methylsulfanylethylcarbamoylamino)benzoic acid is CSCCNC(=O)Nc1ccc(NC(C)=O)cc1C(=O)O.
What is the InChIKey of 5-acetamido-2-(2-methylsulfanylethylcarbamoylamino)benzoic acid?
The InChIKey is RIUYBWVBDDORLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-8(17)15-9-3-4-11(10(7-9)12(18)19)16-13(20)14-5-6-21-2/h3-4,7H,5-6H2,1-2H3,(H,15,17)(H,18,19)(H2,14,16,20).
What are the key properties of 5-acetamido-2-(2-methylsulfanylethylcarbamoylamino)benzoic acid?
5-acetamido-2-(2-methylsulfanylethylcarbamoylamino)benzoic acid has a molecular weight of 311.36 g/mol, XLogP of 1.83, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-2-(2-methylsulfanylethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 63957483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).