(2S,3S)-3-methyl-2-[(4-sulfamoylphenyl)carbamothioylamino]pentanoic acid

C13H19N3O4S2 — CID 10712555

IUPAC(2S,3S)-3-methyl-2-[(4-sulfamoylphenyl)carbamothioylamino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C13H19N3O4S2/c1-3-8(2)11(12(17)18)16-13(21)15-9-4-6-10(7-5-9)22(14,19)20/h4-8,11H,3H2,1-2H3,(H,17,18)(H2,14,19,20)(H2,15,16,21)/t8-,11-/m0/s1
InChIKeyIMTGUGLNCFNYNG-KWQFWETISA-N
MW345.45 g/mol
LogP1.12
Rot. Bonds6

About (2S,3S)-3-methyl-2-[(4-sulfamoylphenyl)carbamothioylamino]pentanoic acid

(2S,3S)-3-methyl-2-[(4-sulfamoylphenyl)carbamothioylamino]pentanoic acid (PubChem CID 10712555) has the molecular formula C13H19N3O4S2 and a molecular weight of 345.45 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[(4-sulfamoylphenyl)carbamothioylamino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[(4-sulfamoylphenyl)carbamothioylamino]pentanoic acid
PubChem CID10712555
Molecular FormulaC13H19N3O4S2
Molecular Weight345.45 g/mol
Exact Mass345.08
IUPAC Name(2S,3S)-3-methyl-2-[(4-sulfamoylphenyl)carbamothioylamino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C13H19N3O4S2/c1-3-8(2)11(12(17)18)16-13(21)15-9-4-6-10(7-5-9)22(14,19)20/h4-8,11H,3H2,1-2H3,(H,17,18)(H2,14,19,20)(H2,15,16,21)/t8-,11-/m0/s1
InChIKeyIMTGUGLNCFNYNG-KWQFWETISA-N
XLogP1.12
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[(4-sulfamoylphenyl)carbamothioylamino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[(4-sulfamoylphenyl)carbamothioylamino]pentanoic acid (CID 10712555) is (2S,3S)-3-methyl-2-[(4-sulfamoylphenyl)carbamothioylamino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[(4-sulfamoylphenyl)carbamothioylamino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[(4-sulfamoylphenyl)carbamothioylamino]pentanoic acid is CC[C@H](C)[C@H](NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[(4-sulfamoylphenyl)carbamothioylamino]pentanoic acid?
The InChIKey is IMTGUGLNCFNYNG-KWQFWETISA-N. The full InChI is InChI=1S/C13H19N3O4S2/c1-3-8(2)11(12(17)18)16-13(21)15-9-4-6-10(7-5-9)22(14,19)20/h4-8,11H,3H2,1-2H3,(H,17,18)(H2,14,19,20)(H2,15,16,21)/t8-,11-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[(4-sulfamoylphenyl)carbamothioylamino]pentanoic acid?
(2S,3S)-3-methyl-2-[(4-sulfamoylphenyl)carbamothioylamino]pentanoic acid has a molecular weight of 345.45 g/mol, XLogP of 1.12, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[(4-sulfamoylphenyl)carbamothioylamino]pentanoic acid is sourced from PubChem (CID 10712555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).