2-amino-4-[(2-methoxyphenyl)methyl-(methylsulfamoyl)amino]butanoic acid

C13H21N3O5S — CID 70945897

IUPAC2-amino-4-[(2-methoxyphenyl)methyl-(methylsulfamoyl)amino]butanoic acid
SMILESCNS(=O)(=O)N(CCC(N)C(=O)O)Cc1ccccc1OC
InChIInChI=1S/C13H21N3O5S/c1-15-22(19,20)16(8-7-11(14)13(17)18)9-10-5-3-4-6-12(10)21-2/h3-6,11,15H,7-9,14H2,1-2H3,(H,17,18)
InChIKeyIYNLBLJYSVWIJI-UHFFFAOYSA-N
MW331.39 g/mol
LogP-0.24
Rot. Bonds9

About 2-amino-4-[(2-methoxyphenyl)methyl-(methylsulfamoyl)amino]butanoic acid

2-amino-4-[(2-methoxyphenyl)methyl-(methylsulfamoyl)amino]butanoic acid (PubChem CID 70945897) has the molecular formula C13H21N3O5S and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-amino-4-[(2-methoxyphenyl)methyl-(methylsulfamoyl)amino]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[(2-methoxyphenyl)methyl-(methylsulfamoyl)amino]butanoic acid
PubChem CID70945897
Molecular FormulaC13H21N3O5S
Molecular Weight331.39 g/mol
Exact Mass331.12
IUPAC Name2-amino-4-[(2-methoxyphenyl)methyl-(methylsulfamoyl)amino]butanoic acid
SMILESCNS(=O)(=O)N(CCC(N)C(=O)O)Cc1ccccc1OC
InChIInChI=1S/C13H21N3O5S/c1-15-22(19,20)16(8-7-11(14)13(17)18)9-10-5-3-4-6-12(10)21-2/h3-6,11,15H,7-9,14H2,1-2H3,(H,17,18)
InChIKeyIYNLBLJYSVWIJI-UHFFFAOYSA-N
XLogP-0.24
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-[1-(2-methoxyphenyl)propan-2-yl-methylamino]butanoic acid
CID 65486323
3-[(2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid
CID 60833930
methyl (2S)-2-amino-3-(2-methoxyphenyl)propanoate
CID 10703616
3-[(2-methoxyphenyl)methyl-methylsulfonylamino]-N-(2-phenylethyl)propanamide
CID 113139567
2-[(2-methoxyphenyl)methyl-methylsulfonylamino]-N-phenylacetamide
CID 113151180
(2S)-2-amino-4-[bis[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]amino]butanoic acid
CID 127036014
methyl 2-[(2-methoxyphenyl)methyl-methylamino]hexanoate
CID 115666744
N-tert-butyl-3-[(2-methoxyphenyl)methyl-methylsulfonylamino]propanamide
CID 113139569
(2S)-2-amino-4-(N-propan-2-ylanilino)butanoic acid
CID 172529241
(2R)-2-amino-4-[bis[(2-pyridin-2-yloxyphenyl)methyl]amino]butanoic acid
CID 155922197
(2S)-2-amino-4-[bis[[2-(4-chlorophenoxy)phenyl]methyl]amino]butanoic acid
CID 127035812
N-tert-butyl-2-[(2-methoxyphenyl)methyl-methylsulfonylamino]acetamide
CID 113151171

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(2-methoxyphenyl)methyl-(methylsulfamoyl)amino]butanoic acid?
The IUPAC name of 2-amino-4-[(2-methoxyphenyl)methyl-(methylsulfamoyl)amino]butanoic acid (CID 70945897) is 2-amino-4-[(2-methoxyphenyl)methyl-(methylsulfamoyl)amino]butanoic acid.
What is the SMILES notation for 2-amino-4-[(2-methoxyphenyl)methyl-(methylsulfamoyl)amino]butanoic acid?
The canonical SMILES for 2-amino-4-[(2-methoxyphenyl)methyl-(methylsulfamoyl)amino]butanoic acid is CNS(=O)(=O)N(CCC(N)C(=O)O)Cc1ccccc1OC.
What is the InChIKey of 2-amino-4-[(2-methoxyphenyl)methyl-(methylsulfamoyl)amino]butanoic acid?
The InChIKey is IYNLBLJYSVWIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O5S/c1-15-22(19,20)16(8-7-11(14)13(17)18)9-10-5-3-4-6-12(10)21-2/h3-6,11,15H,7-9,14H2,1-2H3,(H,17,18).
What are the key properties of 2-amino-4-[(2-methoxyphenyl)methyl-(methylsulfamoyl)amino]butanoic acid?
2-amino-4-[(2-methoxyphenyl)methyl-(methylsulfamoyl)amino]butanoic acid has a molecular weight of 331.39 g/mol, XLogP of -0.24, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(2-methoxyphenyl)methyl-(methylsulfamoyl)amino]butanoic acid is sourced from PubChem (CID 70945897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).