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

C16H17N3O5S — CID 664225

IUPAC(2S)-3-phenyl-2-[(4-sulfamoylphenyl)carbamoylamino]propanoic acid
SMILESNS(=O)(=O)c1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C16H17N3O5S/c17-25(23,24)13-8-6-12(7-9-13)18-16(22)19-14(15(20)21)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,20,21)(H2,17,23,24)(H2,18,19,22)/t14-/m0/s1
InChIKeyWPKKKCRKIPKXRN-AWEZNQCLSA-N
MW363.40 g/mol
LogP1.15
Rot. Bonds6

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

(2S)-3-phenyl-2-[(4-sulfamoylphenyl)carbamoylamino]propanoic acid (PubChem CID 664225) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[(4-sulfamoylphenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[(4-sulfamoylphenyl)carbamoylamino]propanoic acid
PubChem CID664225
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC Name(2S)-3-phenyl-2-[(4-sulfamoylphenyl)carbamoylamino]propanoic acid
SMILESNS(=O)(=O)c1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C16H17N3O5S/c17-25(23,24)13-8-6-12(7-9-13)18-16(22)19-14(15(20)21)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,20,21)(H2,17,23,24)(H2,18,19,22)/t14-/m0/s1
InChIKeyWPKKKCRKIPKXRN-AWEZNQCLSA-N
XLogP1.15
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[(4-sulfamoylphenyl)carbamoylamino]propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-[(4-sulfamoylphenyl)carbamoylamino]propanoic acid (CID 664225) is (2S)-3-phenyl-2-[(4-sulfamoylphenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-[(4-sulfamoylphenyl)carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-[(4-sulfamoylphenyl)carbamoylamino]propanoic acid is NS(=O)(=O)c1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-phenyl-2-[(4-sulfamoylphenyl)carbamoylamino]propanoic acid?
The InChIKey is WPKKKCRKIPKXRN-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H17N3O5S/c17-25(23,24)13-8-6-12(7-9-13)18-16(22)19-14(15(20)21)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,20,21)(H2,17,23,24)(H2,18,19,22)/t14-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[(4-sulfamoylphenyl)carbamoylamino]propanoic acid?
(2S)-3-phenyl-2-[(4-sulfamoylphenyl)carbamoylamino]propanoic acid has a molecular weight of 363.40 g/mol, XLogP of 1.15, 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)carbamoylamino]propanoic acid is sourced from PubChem (CID 664225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).