(2S)-5-amino-5-oxo-2-[(4-sulfamoylphenyl)carbamothioylamino]pentanoic acid

C12H16N4O5S2 — CID 10784749

IUPAC(2S)-5-amino-5-oxo-2-[(4-sulfamoylphenyl)carbamothioylamino]pentanoic acid
SMILESNC(=O)CC[C@H](NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C12H16N4O5S2/c13-10(17)6-5-9(11(18)19)16-12(22)15-7-1-3-8(4-2-7)23(14,20)21/h1-4,9H,5-6H2,(H2,13,17)(H,18,19)(H2,14,20,21)(H2,15,16,22)/t9-/m0/s1
InChIKeyMAGNCYWPLVQZAF-VIFPVBQESA-N
MW360.42 g/mol
LogP-0.66
Rot. Bonds7

About (2S)-5-amino-5-oxo-2-[(4-sulfamoylphenyl)carbamothioylamino]pentanoic acid

(2S)-5-amino-5-oxo-2-[(4-sulfamoylphenyl)carbamothioylamino]pentanoic acid (PubChem CID 10784749) has the molecular formula C12H16N4O5S2 and a molecular weight of 360.42 g/mol. Its IUPAC name is (2S)-5-amino-5-oxo-2-[(4-sulfamoylphenyl)carbamothioylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-5-oxo-2-[(4-sulfamoylphenyl)carbamothioylamino]pentanoic acid
PubChem CID10784749
Molecular FormulaC12H16N4O5S2
Molecular Weight360.42 g/mol
Exact Mass360.06
IUPAC Name(2S)-5-amino-5-oxo-2-[(4-sulfamoylphenyl)carbamothioylamino]pentanoic acid
SMILESNC(=O)CC[C@H](NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C12H16N4O5S2/c13-10(17)6-5-9(11(18)19)16-12(22)15-7-1-3-8(4-2-7)23(14,20)21/h1-4,9H,5-6H2,(H2,13,17)(H,18,19)(H2,14,20,21)(H2,15,16,22)/t9-/m0/s1
InChIKeyMAGNCYWPLVQZAF-VIFPVBQESA-N
XLogP-0.66
TPSA164.61 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 5-0.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-5-amino-5-oxo-2-[(4-sulfamoylphenyl)carbamothioylamino]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-5-oxo-2-[(4-sulfamoylphenyl)carbamothioylamino]pentanoic acid?
The IUPAC name of (2S)-5-amino-5-oxo-2-[(4-sulfamoylphenyl)carbamothioylamino]pentanoic acid (CID 10784749) is (2S)-5-amino-5-oxo-2-[(4-sulfamoylphenyl)carbamothioylamino]pentanoic acid.
What is the SMILES notation for (2S)-5-amino-5-oxo-2-[(4-sulfamoylphenyl)carbamothioylamino]pentanoic acid?
The canonical SMILES for (2S)-5-amino-5-oxo-2-[(4-sulfamoylphenyl)carbamothioylamino]pentanoic acid is NC(=O)CC[C@H](NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O.
What is the InChIKey of (2S)-5-amino-5-oxo-2-[(4-sulfamoylphenyl)carbamothioylamino]pentanoic acid?
The InChIKey is MAGNCYWPLVQZAF-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16N4O5S2/c13-10(17)6-5-9(11(18)19)16-12(22)15-7-1-3-8(4-2-7)23(14,20)21/h1-4,9H,5-6H2,(H2,13,17)(H,18,19)(H2,14,20,21)(H2,15,16,22)/t9-/m0/s1.
What are the key properties of (2S)-5-amino-5-oxo-2-[(4-sulfamoylphenyl)carbamothioylamino]pentanoic acid?
(2S)-5-amino-5-oxo-2-[(4-sulfamoylphenyl)carbamothioylamino]pentanoic acid has a molecular weight of 360.42 g/mol, XLogP of -0.66, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-5-oxo-2-[(4-sulfamoylphenyl)carbamothioylamino]pentanoic acid is sourced from PubChem (CID 10784749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).