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

C12H17N3O4S2 — CID 10568499

IUPAC(2S)-3-methyl-2-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid
SMILESCC(C)[C@H](NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C12H17N3O4S2/c1-7(2)10(11(16)17)15-12(20)14-8-3-5-9(6-4-8)21(13,18)19/h3-7,10H,1-2H3,(H,16,17)(H2,13,18,19)(H2,14,15,20)/t10-/m0/s1
InChIKeyFUTOZPRYRHXHHJ-JTQLQIEISA-N
MW331.42 g/mol
LogP0.73
Rot. Bonds5

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

(2S)-3-methyl-2-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid (PubChem CID 10568499) has the molecular formula C12H17N3O4S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid
PubChem CID10568499
Molecular FormulaC12H17N3O4S2
Molecular Weight331.42 g/mol
Exact Mass331.07
IUPAC Name(2S)-3-methyl-2-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid
SMILESCC(C)[C@H](NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C12H17N3O4S2/c1-7(2)10(11(16)17)15-12(20)14-8-3-5-9(6-4-8)21(13,18)19/h3-7,10H,1-2H3,(H,16,17)(H2,13,18,19)(H2,14,15,20)/t10-/m0/s1
InChIKeyFUTOZPRYRHXHHJ-JTQLQIEISA-N
XLogP0.73
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.73
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)-3-methyl-2-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid (CID 10568499) is (2S)-3-methyl-2-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid is CC(C)[C@H](NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid?
The InChIKey is FUTOZPRYRHXHHJ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17N3O4S2/c1-7(2)10(11(16)17)15-12(20)14-8-3-5-9(6-4-8)21(13,18)19/h3-7,10H,1-2H3,(H,16,17)(H2,13,18,19)(H2,14,15,20)/t10-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid?
(2S)-3-methyl-2-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid has a molecular weight of 331.42 g/mol, XLogP of 0.73, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid is sourced from PubChem (CID 10568499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).