(2S,3S)-3-methyl-2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]pentanoic acid

C16H24N2O5S — CID 119193799

IUPAC(2S,3S)-3-methyl-2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CCc1ccc(S(=O)(=O)NC)cc1)C(=O)O
InChIInChI=1S/C16H24N2O5S/c1-4-11(2)15(16(20)21)18-14(19)10-7-12-5-8-13(9-6-12)24(22,23)17-3/h5-6,8-9,11,15,17H,4,7,10H2,1-3H3,(H,18,19)(H,20,21)/t11-,15-/m0/s1
InChIKeyJUHXMMSWJGLPKM-NHYWBVRUSA-N
MW356.44 g/mol
LogP1.14
Rot. Bonds9

About (2S,3S)-3-methyl-2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]pentanoic acid

(2S,3S)-3-methyl-2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]pentanoic acid (PubChem CID 119193799) has the molecular formula C16H24N2O5S and a molecular weight of 356.44 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]pentanoic acid
PubChem CID119193799
Molecular FormulaC16H24N2O5S
Molecular Weight356.44 g/mol
Exact Mass356.14
IUPAC Name(2S,3S)-3-methyl-2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CCc1ccc(S(=O)(=O)NC)cc1)C(=O)O
InChIInChI=1S/C16H24N2O5S/c1-4-11(2)15(16(20)21)18-14(19)10-7-12-5-8-13(9-6-12)24(22,23)17-3/h5-6,8-9,11,15,17H,4,7,10H2,1-3H3,(H,18,19)(H,20,21)/t11-,15-/m0/s1
InChIKeyJUHXMMSWJGLPKM-NHYWBVRUSA-N
XLogP1.14
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]butanoic acid
CID 119169867
2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]propanoic acid
CID 119225063
N-[3-(butan-2-ylamino)-3-oxopropyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 55947271
N-[1-(4-ethylphenyl)ethyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 51181244
N-benzhydryl-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 18104745
N-[1-(4-methoxyphenyl)propyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 51187566
3-[4-(methylsulfamoyl)phenyl]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide
CID 30402388
2-[3-(4-hydroxyphenyl)propanoylamino]-N,3-dimethylpentanamide
CID 91317315
3-[4-(methylsulfamoyl)phenyl]-N-[1-(4-methylsulfanylphenyl)ethyl]propanamide
CID 43873885
N-[1-(2-fluorophenyl)ethyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 47007316
N-(2,2-diphenylethyl)-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 27770572
3-[4-(methylsulfamoyl)phenyl]-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]propanamide
CID 55619533

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]pentanoic acid (CID 119193799) is (2S,3S)-3-methyl-2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)CCc1ccc(S(=O)(=O)NC)cc1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]pentanoic acid?
The InChIKey is JUHXMMSWJGLPKM-NHYWBVRUSA-N. The full InChI is InChI=1S/C16H24N2O5S/c1-4-11(2)15(16(20)21)18-14(19)10-7-12-5-8-13(9-6-12)24(22,23)17-3/h5-6,8-9,11,15,17H,4,7,10H2,1-3H3,(H,18,19)(H,20,21)/t11-,15-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]pentanoic acid?
(2S,3S)-3-methyl-2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]pentanoic acid has a molecular weight of 356.44 g/mol, XLogP of 1.14, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]pentanoic acid is sourced from PubChem (CID 119193799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).