5-methyl-3-[[4-(methylamino)butanoylamino]methyl]hexanoic acid

C13H26N2O3 — CID 65494760

IUPAC5-methyl-3-[[4-(methylamino)butanoylamino]methyl]hexanoic acid
SMILESCNCCCC(=O)NCC(CC(=O)O)CC(C)C
InChIInChI=1S/C13H26N2O3/c1-10(2)7-11(8-13(17)18)9-15-12(16)5-4-6-14-3/h10-11,14H,4-9H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyNWJXBOPFEFYZPN-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.24
Rot. Bonds10

About 5-methyl-3-[[4-(methylamino)butanoylamino]methyl]hexanoic acid

5-methyl-3-[[4-(methylamino)butanoylamino]methyl]hexanoic acid (PubChem CID 65494760) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 5-methyl-3-[[4-(methylamino)butanoylamino]methyl]hexanoic acid.

Molecular Properties

Compound Name5-methyl-3-[[4-(methylamino)butanoylamino]methyl]hexanoic acid
PubChem CID65494760
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name5-methyl-3-[[4-(methylamino)butanoylamino]methyl]hexanoic acid
SMILESCNCCCC(=O)NCC(CC(=O)O)CC(C)C
InChIInChI=1S/C13H26N2O3/c1-10(2)7-11(8-13(17)18)9-15-12(16)5-4-6-14-3/h10-11,14H,4-9H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyNWJXBOPFEFYZPN-UHFFFAOYSA-N
XLogP1.24
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-5-methyl-3-[[3-(methylamino)propanoylamino]methyl]hexanoic acid
CID 65494541
5-methyl-3-[(octanoylamino)methyl]hexanoic acid
CID 65492458
(3S)-3-[(3-aminopropanoylamino)methyl]-5-methylhexanoic acid
CID 65493919
(3S)-3-[[(5-amino-4-methylpentanoyl)amino]methyl]-5-methylhexanoic acid
CID 82688879
3-[(3-ethoxypropanoylamino)methyl]-5-methylhexanoic acid
CID 65494349
3-[[(6-amino-4-methylhexanoyl)amino]methyl]-5-methylhexanoic acid
CID 65493717
3-ethoxy-4-[4-(methylamino)butanoylamino]butanoic acid
CID 114227057
5-methyl-3-[[2-(methylsulfamoyl)ethylcarbamoylamino]methyl]hexanoic acid
CID 106340770
(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-[[(4-amino-3-methoxybutanoyl)amino]methyl]-5-methylhexanoic acid
CID 103156074
5-methyl-3-[(prop-2-enoylamino)methyl]hexanoic acid
CID 65494145

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[4-(methylamino)butanoylamino]methyl]hexanoic acid?
The IUPAC name of 5-methyl-3-[[4-(methylamino)butanoylamino]methyl]hexanoic acid (CID 65494760) is 5-methyl-3-[[4-(methylamino)butanoylamino]methyl]hexanoic acid.
What is the SMILES notation for 5-methyl-3-[[4-(methylamino)butanoylamino]methyl]hexanoic acid?
The canonical SMILES for 5-methyl-3-[[4-(methylamino)butanoylamino]methyl]hexanoic acid is CNCCCC(=O)NCC(CC(=O)O)CC(C)C.
What is the InChIKey of 5-methyl-3-[[4-(methylamino)butanoylamino]methyl]hexanoic acid?
The InChIKey is NWJXBOPFEFYZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-10(2)7-11(8-13(17)18)9-15-12(16)5-4-6-14-3/h10-11,14H,4-9H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 5-methyl-3-[[4-(methylamino)butanoylamino]methyl]hexanoic acid?
5-methyl-3-[[4-(methylamino)butanoylamino]methyl]hexanoic acid has a molecular weight of 258.36 g/mol, XLogP of 1.24, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[4-(methylamino)butanoylamino]methyl]hexanoic acid is sourced from PubChem (CID 65494760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).