4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[[4-(methylsulfamoyl)phenyl]carbamoylamino]-4-oxobutanoic acid

C22H26N4O8S — CID 174221258

IUPAC4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[[4-(methylsulfamoyl)phenyl]carbamoylamino]-4-oxobutanoic acid
SMILESCNS(=O)(=O)c1ccc(NC(=O)NC(CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)OC)cc1
InChIInChI=1S/C22H26N4O8S/c1-23-35(32,33)16-10-8-15(9-11-16)24-22(31)26-17(13-19(27)28)20(29)25-18(21(30)34-2)12-14-6-4-3-5-7-14/h3-11,17-18,23H,12-13H2,1-2H3,(H,25,29)(H,27,28)(H2,24,26,31)
InChIKeyIIJPIQHFAXGLRL-UHFFFAOYSA-N
MW506.54 g/mol
LogP0.46
Rot. Bonds11

About 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[[4-(methylsulfamoyl)phenyl]carbamoylamino]-4-oxobutanoic acid

4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[[4-(methylsulfamoyl)phenyl]carbamoylamino]-4-oxobutanoic acid (PubChem CID 174221258) has the molecular formula C22H26N4O8S and a molecular weight of 506.54 g/mol. Its IUPAC name is 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[[4-(methylsulfamoyl)phenyl]carbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[[4-(methylsulfamoyl)phenyl]carbamoylamino]-4-oxobutanoic acid
PubChem CID174221258
Molecular FormulaC22H26N4O8S
Molecular Weight506.54 g/mol
Exact Mass506.15
IUPAC Name4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[[4-(methylsulfamoyl)phenyl]carbamoylamino]-4-oxobutanoic acid
SMILESCNS(=O)(=O)c1ccc(NC(=O)NC(CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)OC)cc1
InChIInChI=1S/C22H26N4O8S/c1-23-35(32,33)16-10-8-15(9-11-16)24-22(31)26-17(13-19(27)28)20(29)25-18(21(30)34-2)12-14-6-4-3-5-7-14/h3-11,17-18,23H,12-13H2,1-2H3,(H,25,29)(H,27,28)(H2,24,26,31)
InChIKeyIIJPIQHFAXGLRL-UHFFFAOYSA-N
XLogP0.46
TPSA180.00 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.54
LogP ≤ 50.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[[4-(methylsulfamoyl)phenyl]carbamoylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

(3S)-3-(carboxyamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18604997
methyl (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoate
CID 40521531
methyl (2R)-2-[(3,4-dichlorophenyl)carbamoylamino]-3-phenylpropanoate
CID 6588185
(3S)-3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 14151466
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 3531744
tert-butyl (2S)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]-3-phenylpropanoate
CID 137435192
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 3754400
(3R)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 6992061
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
CID 88626910
CID 88626910
3-(butoxycarbonylamino)-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid
CID 141381989
sodium;(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;hydride
CID 173090168

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[[4-(methylsulfamoyl)phenyl]carbamoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[[4-(methylsulfamoyl)phenyl]carbamoylamino]-4-oxobutanoic acid (CID 174221258) is 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[[4-(methylsulfamoyl)phenyl]carbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[[4-(methylsulfamoyl)phenyl]carbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[[4-(methylsulfamoyl)phenyl]carbamoylamino]-4-oxobutanoic acid is CNS(=O)(=O)c1ccc(NC(=O)NC(CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)OC)cc1.
What is the InChIKey of 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[[4-(methylsulfamoyl)phenyl]carbamoylamino]-4-oxobutanoic acid?
The InChIKey is IIJPIQHFAXGLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O8S/c1-23-35(32,33)16-10-8-15(9-11-16)24-22(31)26-17(13-19(27)28)20(29)25-18(21(30)34-2)12-14-6-4-3-5-7-14/h3-11,17-18,23H,12-13H2,1-2H3,(H,25,29)(H,27,28)(H2,24,26,31).
What are the key properties of 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[[4-(methylsulfamoyl)phenyl]carbamoylamino]-4-oxobutanoic acid?
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[[4-(methylsulfamoyl)phenyl]carbamoylamino]-4-oxobutanoic acid has a molecular weight of 506.54 g/mol, XLogP of 0.46, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[[4-(methylsulfamoyl)phenyl]carbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 174221258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).