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

C18H21N3O5S — CID 4593690

IUPACmethyl 3-phenyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate
SMILESCOC(=O)C(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)
InChIKeyJESUPTIANRSPJS-UHFFFAOYSA-N
MW391.45 g/mol
LogP0.92
Rot. Bonds7

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

methyl 3-phenyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate (PubChem CID 4593690) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is methyl 3-phenyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-phenyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate
PubChem CID4593690
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Namemethyl 3-phenyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate
SMILESCOC(=O)C(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)
InChIKeyJESUPTIANRSPJS-UHFFFAOYSA-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

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Related Compounds

methyl (2S)-4-methyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]pentanoate
CID 2005630
methyl (2S)-4-methylsulfanyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]butanoate
CID 663930
2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoic acid
CID 3655603
(2S)-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoic acid
CID 939163
methyl 2-[(2-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoate
CID 3831321
methyl (2R,3R)-3-methyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]pentanoate
CID 51432316
2-(benzylcarbamoylamino)-N-(cyanomethyl)-3-phenylpropanamide
CID 87927353
2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 43874784
methyl 3-phenyl-2-(prop-2-enylcarbamoylamino)propanoate
CID 4255047
(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-phenyl-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 28561823
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 43874789
2-(benzylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 23018453

Frequently Asked Questions

What is the IUPAC name of methyl 3-phenyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate?
The IUPAC name of methyl 3-phenyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate (CID 4593690) is methyl 3-phenyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate.
What is the SMILES notation for methyl 3-phenyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate?
The canonical SMILES for methyl 3-phenyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate is COC(=O)C(Cc1ccccc1)NC(=O)NCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of methyl 3-phenyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate?
The InChIKey is JESUPTIANRSPJS-UHFFFAOYSA-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).
What are the key properties of methyl 3-phenyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate?
methyl 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 3-phenyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate is sourced from PubChem (CID 4593690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).