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

C13H19N3O5S — CID 947326

IUPACmethyl (2S)-3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoate
SMILESCOC(=O)[C@@H](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)/t11-/m0/s1
InChIKeyLGROMCZHDHBCFD-NSHDSACASA-N
MW329.38 g/mol
LogP0.65
Rot. Bonds5

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

methyl (2S)-3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoate (PubChem CID 947326) has the molecular formula C13H19N3O5S and a molecular weight of 329.38 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoate
PubChem CID947326
Molecular FormulaC13H19N3O5S
Molecular Weight329.38 g/mol
Exact Mass329.10
IUPAC Namemethyl (2S)-3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoate
SMILESCOC(=O)[C@@H](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)/t11-/m0/s1
InChIKeyLGROMCZHDHBCFD-NSHDSACASA-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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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoate (CID 947326) is methyl (2S)-3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoate is COC(=O)[C@@H](NC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoate?
The InChIKey is LGROMCZHDHBCFD-NSHDSACASA-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)/t11-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoate?
methyl (2S)-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 (2S)-3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoate is sourced from PubChem (CID 947326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).