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

C17H19N3O5S — CID 664541

IUPACmethyl (2S)-3-phenyl-2-[(4-sulfamoylphenyl)carbamoylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H19N3O5S/c1-25-16(21)15(11-12-5-3-2-4-6-12)20-17(22)19-13-7-9-14(10-8-13)26(18,23)24/h2-10,15H,11H2,1H3,(H2,18,23,24)(H2,19,20,22)/t15-/m0/s1
InChIKeyLQKMZFOYZVJQRT-HNNXBMFYSA-N
MW377.42 g/mol
LogP1.24
Rot. Bonds6

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

methyl (2S)-3-phenyl-2-[(4-sulfamoylphenyl)carbamoylamino]propanoate (PubChem CID 664541) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is methyl (2S)-3-phenyl-2-[(4-sulfamoylphenyl)carbamoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-phenyl-2-[(4-sulfamoylphenyl)carbamoylamino]propanoate
PubChem CID664541
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Namemethyl (2S)-3-phenyl-2-[(4-sulfamoylphenyl)carbamoylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H19N3O5S/c1-25-16(21)15(11-12-5-3-2-4-6-12)20-17(22)19-13-7-9-14(10-8-13)26(18,23)24/h2-10,15H,11H2,1H3,(H2,18,23,24)(H2,19,20,22)/t15-/m0/s1
InChIKeyLQKMZFOYZVJQRT-HNNXBMFYSA-N
XLogP1.24
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-phenyl-2-[(4-sulfamoylphenyl)carbamoylamino]propanoate?
The IUPAC name of methyl (2S)-3-phenyl-2-[(4-sulfamoylphenyl)carbamoylamino]propanoate (CID 664541) is methyl (2S)-3-phenyl-2-[(4-sulfamoylphenyl)carbamoylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-phenyl-2-[(4-sulfamoylphenyl)carbamoylamino]propanoate?
The canonical SMILES for methyl (2S)-3-phenyl-2-[(4-sulfamoylphenyl)carbamoylamino]propanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of methyl (2S)-3-phenyl-2-[(4-sulfamoylphenyl)carbamoylamino]propanoate?
The InChIKey is LQKMZFOYZVJQRT-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-25-16(21)15(11-12-5-3-2-4-6-12)20-17(22)19-13-7-9-14(10-8-13)26(18,23)24/h2-10,15H,11H2,1H3,(H2,18,23,24)(H2,19,20,22)/t15-/m0/s1.
What are the key properties of methyl (2S)-3-phenyl-2-[(4-sulfamoylphenyl)carbamoylamino]propanoate?
methyl (2S)-3-phenyl-2-[(4-sulfamoylphenyl)carbamoylamino]propanoate has a molecular weight of 377.42 g/mol, XLogP of 1.24, 6 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)carbamoylamino]propanoate is sourced from PubChem (CID 664541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).