(2S)-4-amino-4-oxo-2-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid

C11H14N4O5S2 — CID 10088969

IUPAC(2S)-4-amino-4-oxo-2-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid
SMILESNC(=O)C[C@H](NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C11H14N4O5S2/c12-9(16)5-8(10(17)18)15-11(21)14-6-1-3-7(4-2-6)22(13,19)20/h1-4,8H,5H2,(H2,12,16)(H,17,18)(H2,13,19,20)(H2,14,15,21)/t8-/m0/s1
InChIKeyODCTUBPUHXFKPX-QMMMGPOBSA-N
MW346.39 g/mol
LogP-1.05
Rot. Bonds6

About (2S)-4-amino-4-oxo-2-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid

(2S)-4-amino-4-oxo-2-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid (PubChem CID 10088969) has the molecular formula C11H14N4O5S2 and a molecular weight of 346.39 g/mol. Its IUPAC name is (2S)-4-amino-4-oxo-2-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-4-oxo-2-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid
PubChem CID10088969
Molecular FormulaC11H14N4O5S2
Molecular Weight346.39 g/mol
Exact Mass346.04
IUPAC Name(2S)-4-amino-4-oxo-2-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid
SMILESNC(=O)C[C@H](NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C11H14N4O5S2/c12-9(16)5-8(10(17)18)15-11(21)14-6-1-3-7(4-2-6)22(13,19)20/h1-4,8H,5H2,(H2,12,16)(H,17,18)(H2,13,19,20)(H2,14,15,21)/t8-/m0/s1
InChIKeyODCTUBPUHXFKPX-QMMMGPOBSA-N
XLogP-1.05
TPSA164.61 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 5-1.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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)-4-amino-4-oxo-2-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid?
The IUPAC name of (2S)-4-amino-4-oxo-2-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid (CID 10088969) is (2S)-4-amino-4-oxo-2-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid.
What is the SMILES notation for (2S)-4-amino-4-oxo-2-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid?
The canonical SMILES for (2S)-4-amino-4-oxo-2-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid is NC(=O)C[C@H](NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O.
What is the InChIKey of (2S)-4-amino-4-oxo-2-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid?
The InChIKey is ODCTUBPUHXFKPX-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14N4O5S2/c12-9(16)5-8(10(17)18)15-11(21)14-6-1-3-7(4-2-6)22(13,19)20/h1-4,8H,5H2,(H2,12,16)(H,17,18)(H2,13,19,20)(H2,14,15,21)/t8-/m0/s1.
What are the key properties of (2S)-4-amino-4-oxo-2-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid?
(2S)-4-amino-4-oxo-2-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid has a molecular weight of 346.39 g/mol, XLogP of -1.05, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-4-oxo-2-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid is sourced from PubChem (CID 10088969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).