(3S)-5-methyl-3-[[3-(methylamino)propanoylamino]methyl]hexanoic acid

C12H24N2O3 — CID 65494541

IUPAC(3S)-5-methyl-3-[[3-(methylamino)propanoylamino]methyl]hexanoic acid
SMILESCNCCC(=O)NC[C@H](CC(=O)O)CC(C)C
InChIInChI=1S/C12H24N2O3/c1-9(2)6-10(7-12(16)17)8-14-11(15)4-5-13-3/h9-10,13H,4-8H2,1-3H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyIITQMXZLLOTVPY-JTQLQIEISA-N
MW244.33 g/mol
LogP0.85
Rot. Bonds9

About (3S)-5-methyl-3-[[3-(methylamino)propanoylamino]methyl]hexanoic acid

(3S)-5-methyl-3-[[3-(methylamino)propanoylamino]methyl]hexanoic acid (PubChem CID 65494541) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is (3S)-5-methyl-3-[[3-(methylamino)propanoylamino]methyl]hexanoic acid.

Molecular Properties

Compound Name(3S)-5-methyl-3-[[3-(methylamino)propanoylamino]methyl]hexanoic acid
PubChem CID65494541
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name(3S)-5-methyl-3-[[3-(methylamino)propanoylamino]methyl]hexanoic acid
SMILESCNCCC(=O)NC[C@H](CC(=O)O)CC(C)C
InChIInChI=1S/C12H24N2O3/c1-9(2)6-10(7-12(16)17)8-14-11(15)4-5-13-3/h9-10,13H,4-8H2,1-3H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyIITQMXZLLOTVPY-JTQLQIEISA-N
XLogP0.85
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3S)-5-methyl-3-[[3-(methylamino)propanoylamino]methyl]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-3-[[4-(methylamino)butanoylamino]methyl]hexanoic acid
CID 65494760
(3S)-3-[(3-aminopropanoylamino)methyl]-5-methylhexanoic acid
CID 65493919
(3S)-3-[[(5-amino-4-methylpentanoyl)amino]methyl]-5-methylhexanoic acid
CID 82688879
5-methyl-3-[(octanoylamino)methyl]hexanoic acid
CID 65492458
5-methyl-3-[[2-(methylsulfamoyl)ethylcarbamoylamino]methyl]hexanoic acid
CID 106340770
3-[[(6-amino-4-methylhexanoyl)amino]methyl]-5-methylhexanoic acid
CID 65493717
3-[(3-ethoxypropanoylamino)methyl]-5-methylhexanoic acid
CID 65494349
(3S)-5-methyl-3-[[(2-propan-2-yloxyacetyl)amino]methyl]hexanoic acid
CID 103940346
5-methyl-3-[(2-methylpropanoylamino)methyl]hexanoic acid
CID 65492879
3-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylhexanoic acid
CID 104903629
CID 145148845
CID 145148845
5-methyl-3-[(3-piperidin-4-ylpropanoylamino)methyl]hexanoic acid
CID 65493929

Frequently Asked Questions

What is the IUPAC name of (3S)-5-methyl-3-[[3-(methylamino)propanoylamino]methyl]hexanoic acid?
The IUPAC name of (3S)-5-methyl-3-[[3-(methylamino)propanoylamino]methyl]hexanoic acid (CID 65494541) is (3S)-5-methyl-3-[[3-(methylamino)propanoylamino]methyl]hexanoic acid.
What is the SMILES notation for (3S)-5-methyl-3-[[3-(methylamino)propanoylamino]methyl]hexanoic acid?
The canonical SMILES for (3S)-5-methyl-3-[[3-(methylamino)propanoylamino]methyl]hexanoic acid is CNCCC(=O)NC[C@H](CC(=O)O)CC(C)C.
What is the InChIKey of (3S)-5-methyl-3-[[3-(methylamino)propanoylamino]methyl]hexanoic acid?
The InChIKey is IITQMXZLLOTVPY-JTQLQIEISA-N. The full InChI is InChI=1S/C12H24N2O3/c1-9(2)6-10(7-12(16)17)8-14-11(15)4-5-13-3/h9-10,13H,4-8H2,1-3H3,(H,14,15)(H,16,17)/t10-/m0/s1.
What are the key properties of (3S)-5-methyl-3-[[3-(methylamino)propanoylamino]methyl]hexanoic acid?
(3S)-5-methyl-3-[[3-(methylamino)propanoylamino]methyl]hexanoic acid has a molecular weight of 244.33 g/mol, XLogP of 0.85, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-methyl-3-[[3-(methylamino)propanoylamino]methyl]hexanoic acid is sourced from PubChem (CID 65494541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).