(2S)-3-phenyl-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid

C16H17N3O4S2 — CID 11794109

IUPAC(2S)-3-phenyl-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid
SMILESNS(=O)(=O)c1ccc(NC(=S)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C16H17N3O4S2/c17-25(22,23)13-8-6-12(7-9-13)18-16(24)19-14(15(20)21)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,20,21)(H2,17,22,23)(H2,18,19,24)/t14-/m0/s1
InChIKeyXLMNAJDPYXDADN-AWEZNQCLSA-N
MW379.46 g/mol
LogP1.32
Rot. Bonds6

About (2S)-3-phenyl-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid

(2S)-3-phenyl-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid (PubChem CID 11794109) has the molecular formula C16H17N3O4S2 and a molecular weight of 379.46 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid
PubChem CID11794109
Molecular FormulaC16H17N3O4S2
Molecular Weight379.46 g/mol
Exact Mass379.07
IUPAC Name(2S)-3-phenyl-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid
SMILESNS(=O)(=O)c1ccc(NC(=S)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C16H17N3O4S2/c17-25(22,23)13-8-6-12(7-9-13)18-16(24)19-14(15(20)21)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,20,21)(H2,17,22,23)(H2,18,19,24)/t14-/m0/s1
InChIKeyXLMNAJDPYXDADN-AWEZNQCLSA-N
XLogP1.32
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl {4-[({[4-(aminosulfonyl)benzyl]amino}carbonothioyl)amino]phenyl}acetate
CID 1825546
N-(4-Aminobenzene-1-sulfonyl)phenylalanine
CID 3112772
N-[(4-sulfamoylphenyl)carbamoyl]-L-phenylalanine
CID 664225
methyl N-[(4-sulfamoylphenyl)carbamoyl]-L-phenylalaninate
CID 664541
Phenyl-[3-(4-sulfamoyl-phenyl)-thioureido]-acetic acid
CID 3489403
3-Phenyl-2-[3-(4-sulfamoyl-phenyl)-thioureido]-propionic acid
CID 3525535
3-Hydroxy-3-phenyl-2-({[(4-sulfamoylphenyl)amino]thioxomethyl}amino)propanoic acid
CID 4389798
(S)-4-Methyl-2-[3-(4-sulfamoyl-phenyl)-thioureido]-pentanoic acid
CID 10497717
(S)-3-Methyl-2-[3-(4-sulfamoyl-phenyl)-thioureido]-butyric acid
CID 10568499
(2S,3S)-3-Methyl-2-[3-(4-sulfamoyl-phenyl)-thioureido]-pentanoic acid
CID 10712555
(2S)-2-[(2-methylphenyl)sulfonylamino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 44266861
6-Amino-2-[3-(4-sulfamoyl-phenyl)-thioureido]-hexanoic acid
CID 44363386

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid (CID 11794109) is (2S)-3-phenyl-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid is NS(=O)(=O)c1ccc(NC(=S)N[C@@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-phenyl-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid?
The InChIKey is XLMNAJDPYXDADN-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H17N3O4S2/c17-25(22,23)13-8-6-12(7-9-13)18-16(24)19-14(15(20)21)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,20,21)(H2,17,22,23)(H2,18,19,24)/t14-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid?
(2S)-3-phenyl-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid has a molecular weight of 379.46 g/mol, XLogP of 1.32, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid is sourced from PubChem (CID 11794109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).