methyl (2S)-3-phenyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate

C18H21N3O5S — CID 663739

IUPACmethyl (2S)-3-phenyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H21N3O5S/c1-26-17(22)16(11-13-5-3-2-4-6-13)21-18(23)20-12-14-7-9-15(10-8-14)27(19,24)25/h2-10,16H,11-12H2,1H3,(H2,19,24,25)(H2,20,21,23)/t16-/m0/s1
InChIKeyJESUPTIANRSPJS-INIZCTEOSA-N
MW391.45 g/mol
LogP0.92
Rot. Bonds7

About methyl (2S)-3-phenyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate

methyl (2S)-3-phenyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate (PubChem CID 663739) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is methyl (2S)-3-phenyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-phenyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate
PubChem CID663739
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Namemethyl (2S)-3-phenyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H21N3O5S/c1-26-17(22)16(11-13-5-3-2-4-6-13)21-18(23)20-12-14-7-9-15(10-8-14)27(19,24)25/h2-10,16H,11-12H2,1H3,(H2,19,24,25)(H2,20,21,23)/t16-/m0/s1
InChIKeyJESUPTIANRSPJS-INIZCTEOSA-N
XLogP0.92
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-3-phenyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate 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 methyl (2S)-3-phenyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate?
The IUPAC name of methyl (2S)-3-phenyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate (CID 663739) is methyl (2S)-3-phenyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-phenyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate?
The canonical SMILES for methyl (2S)-3-phenyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of methyl (2S)-3-phenyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate?
The InChIKey is JESUPTIANRSPJS-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-26-17(22)16(11-13-5-3-2-4-6-13)21-18(23)20-12-14-7-9-15(10-8-14)27(19,24)25/h2-10,16H,11-12H2,1H3,(H2,19,24,25)(H2,20,21,23)/t16-/m0/s1.
What are the key properties of methyl (2S)-3-phenyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate?
methyl (2S)-3-phenyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate has a molecular weight of 391.45 g/mol, XLogP of 0.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-phenyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate is sourced from PubChem (CID 663739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).