methyl 3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoate

C13H19N3O5S — CID 4680673

IUPACmethyl 3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoate
SMILESCOC(=O)C(NC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)C
InChIInChI=1S/C13H19N3O5S/c1-8(2)11(12(17)21-3)16-13(18)15-9-4-6-10(7-5-9)22(14,19)20/h4-8,11H,1-3H3,(H2,14,19,20)(H2,15,16,18)
InChIKeyLGROMCZHDHBCFD-UHFFFAOYSA-N
MW329.38 g/mol
LogP0.65
Rot. Bonds5

About methyl 3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoate

methyl 3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoate (PubChem CID 4680673) has the molecular formula C13H19N3O5S and a molecular weight of 329.38 g/mol. Its IUPAC name is methyl 3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoate
PubChem CID4680673
Molecular FormulaC13H19N3O5S
Molecular Weight329.38 g/mol
Exact Mass329.10
IUPAC Namemethyl 3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoate
SMILESCOC(=O)C(NC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)C
InChIInChI=1S/C13H19N3O5S/c1-8(2)11(12(17)21-3)16-13(18)15-9-4-6-10(7-5-9)22(14,19)20/h4-8,11H,1-3H3,(H2,14,19,20)(H2,15,16,18)
InChIKeyLGROMCZHDHBCFD-UHFFFAOYSA-N
XLogP0.65
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-methylbutan-2-yl)-3-(4-sulfamoylphenyl)urea
CID 47120702
methyl 2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate
CID 3992896
methyl (2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate
CID 946676
methyl 2-[[4-(1-aminoethyl)phenyl]carbamoylamino]-3-methylbutanoate
CID 61340214
methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-methylbutanoate
CID 663581
1-(4-propan-2-ylphenyl)-3-[1-(4-sulfamoylphenyl)ethyl]urea
CID 55696372
methyl (2S)-2-[(4-butylphenyl)carbamoylamino]-3-methylbutanoate
CID 2022302
1-phenyl-3-[4-[(1R)-1-[(4-sulfamoylphenyl)carbamoylamino]ethyl]phenyl]urea
CID 52504623
4-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]pentanoic acid
CID 5207855
methyl 3-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoylamino]butanoate
CID 4900081
2-methoxy-N-[(2S)-3-methyl-1-oxo-1-(4-sulfamoylanilino)butan-2-yl]benzamide
CID 9034878
1-(3-chloro-4-methoxyphenyl)-3-[1-(4-sulfamoylphenyl)ethyl]urea
CID 55696466

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoate?
The IUPAC name of methyl 3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoate (CID 4680673) is methyl 3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoate is COC(=O)C(NC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoate?
The InChIKey is LGROMCZHDHBCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5S/c1-8(2)11(12(17)21-3)16-13(18)15-9-4-6-10(7-5-9)22(14,19)20/h4-8,11H,1-3H3,(H2,14,19,20)(H2,15,16,18).
What are the key properties of methyl 3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoate?
methyl 3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoate has a molecular weight of 329.38 g/mol, XLogP of 0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoate is sourced from PubChem (CID 4680673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).