(3S)-5-methyl-3-[(2-methylsulfonylpropanoylamino)methyl]hexanoic acid

C12H23NO5S — CID 104517686

IUPAC(3S)-5-methyl-3-[(2-methylsulfonylpropanoylamino)methyl]hexanoic acid
SMILESCC(C)C[C@H](CNC(=O)C(C)S(C)(=O)=O)CC(=O)O
InChIInChI=1S/C12H23NO5S/c1-8(2)5-10(6-11(14)15)7-13-12(16)9(3)19(4,17)18/h8-10H,5-7H2,1-4H3,(H,13,16)(H,14,15)/t9?,10-/m0/s1
InChIKeyYSZBEUBDXDEVEE-AXDSSHIGSA-N
MW293.38 g/mol
LogP0.67
Rot. Bonds8

About (3S)-5-methyl-3-[(2-methylsulfonylpropanoylamino)methyl]hexanoic acid

(3S)-5-methyl-3-[(2-methylsulfonylpropanoylamino)methyl]hexanoic acid (PubChem CID 104517686) has the molecular formula C12H23NO5S and a molecular weight of 293.38 g/mol. Its IUPAC name is (3S)-5-methyl-3-[(2-methylsulfonylpropanoylamino)methyl]hexanoic acid.

Molecular Properties

Compound Name(3S)-5-methyl-3-[(2-methylsulfonylpropanoylamino)methyl]hexanoic acid
PubChem CID104517686
Molecular FormulaC12H23NO5S
Molecular Weight293.38 g/mol
Exact Mass293.13
IUPAC Name(3S)-5-methyl-3-[(2-methylsulfonylpropanoylamino)methyl]hexanoic acid
SMILESCC(C)C[C@H](CNC(=O)C(C)S(C)(=O)=O)CC(=O)O
InChIInChI=1S/C12H23NO5S/c1-8(2)5-10(6-11(14)15)7-13-12(16)9(3)19(4,17)18/h8-10H,5-7H2,1-4H3,(H,13,16)(H,14,15)/t9?,10-/m0/s1
InChIKeyYSZBEUBDXDEVEE-AXDSSHIGSA-N
XLogP0.67
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-3-[(2-methylpropanoylamino)methyl]hexanoic acid
CID 65492879
3-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylhexanoic acid
CID 104903629
3-methyl-4-(2-methylsulfonylpropanoylamino)butanoic acid
CID 115924085
5-methyl-3-[(2-methylbutanoylamino)methyl]hexanoic acid
CID 65495173
(3S)-3-[[(2-amino-4-methylsulfonylbutanoyl)amino]methyl]-5-methylhexanoic acid
CID 65494336
5-methyl-3-[(sulfamoylamino)methyl]hexanoic acid
CID 114958931
(3R)-3-[[[(2R,3S)-2-amino-3-methylpentanoyl]amino]methyl]-5-methylhexanoic acid
CID 124678536
(3S)-5-methyl-3-[(2-methylhexanoylamino)methyl]hexanoic acid
CID 114246037
5-methyl-3-[[2-(methylsulfamoyl)ethylcarbamoylamino]methyl]hexanoic acid
CID 106340770
(3S)-5-methyl-3-[[3-(methylamino)propanoylamino]methyl]hexanoic acid
CID 65494541
(3S)-5-methyl-3-[[(2-propan-2-yloxyacetyl)amino]methyl]hexanoic acid
CID 103940346
(3S)-3-[[(2-amino-3-ethoxy-3-oxopropanoyl)amino]methyl]-5-methylhexanoic acid
CID 104877611

Frequently Asked Questions

What is the IUPAC name of (3S)-5-methyl-3-[(2-methylsulfonylpropanoylamino)methyl]hexanoic acid?
The IUPAC name of (3S)-5-methyl-3-[(2-methylsulfonylpropanoylamino)methyl]hexanoic acid (CID 104517686) is (3S)-5-methyl-3-[(2-methylsulfonylpropanoylamino)methyl]hexanoic acid.
What is the SMILES notation for (3S)-5-methyl-3-[(2-methylsulfonylpropanoylamino)methyl]hexanoic acid?
The canonical SMILES for (3S)-5-methyl-3-[(2-methylsulfonylpropanoylamino)methyl]hexanoic acid is CC(C)C[C@H](CNC(=O)C(C)S(C)(=O)=O)CC(=O)O.
What is the InChIKey of (3S)-5-methyl-3-[(2-methylsulfonylpropanoylamino)methyl]hexanoic acid?
The InChIKey is YSZBEUBDXDEVEE-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H23NO5S/c1-8(2)5-10(6-11(14)15)7-13-12(16)9(3)19(4,17)18/h8-10H,5-7H2,1-4H3,(H,13,16)(H,14,15)/t9?,10-/m0/s1.
What are the key properties of (3S)-5-methyl-3-[(2-methylsulfonylpropanoylamino)methyl]hexanoic acid?
(3S)-5-methyl-3-[(2-methylsulfonylpropanoylamino)methyl]hexanoic acid has a molecular weight of 293.38 g/mol, XLogP of 0.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-methyl-3-[(2-methylsulfonylpropanoylamino)methyl]hexanoic acid is sourced from PubChem (CID 104517686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).