3-[2-[methyl((113C)methyl)(15N)amino](5,6-13C2)hexanoylamino]propanoic acid

C11H22N2O3 — CID 162702216

IUPAC3-[2-[methyl((113C)methyl)(15N)amino](5,6-13C2)hexanoylamino]propanoic acid
SMILESC[15N]([13CH3])C(CC[13CH2][13CH3])C(=O)NCCC(=O)O
InChIInChI=1S/C11H22N2O3/c1-4-5-6-9(13(2)3)11(16)12-8-7-10(14)15/h9H,4-8H2,1-3H3,(H,12,16)(H,14,15)/i1+1,2+1,4+1,13+1
InChIKeyDWCLDTSRAWZXPS-VCBALCMNSA-N
MW234.28 g/mol
LogP0.70
Rot. Bonds8

About 3-[2-[methyl((113C)methyl)(15N)amino](5,6-13C2)hexanoylamino]propanoic acid

3-[2-[methyl((113C)methyl)(15N)amino](5,6-13C2)hexanoylamino]propanoic acid (PubChem CID 162702216) has the molecular formula C11H22N2O3 and a molecular weight of 234.28 g/mol. Its IUPAC name is 3-[2-[methyl((113C)methyl)(15N)amino](5,6-13C2)hexanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[methyl((113C)methyl)(15N)amino](5,6-13C2)hexanoylamino]propanoic acid
PubChem CID162702216
Molecular FormulaC11H22N2O3
Molecular Weight234.28 g/mol
Exact Mass234.17
IUPAC Name3-[2-[methyl((113C)methyl)(15N)amino](5,6-13C2)hexanoylamino]propanoic acid
SMILESC[15N]([13CH3])C(CC[13CH2][13CH3])C(=O)NCCC(=O)O
InChIInChI=1S/C11H22N2O3/c1-4-5-6-9(13(2)3)11(16)12-8-7-10(14)15/h9H,4-8H2,1-3H3,(H,12,16)(H,14,15)/i1+1,2+1,4+1,13+1
InChIKeyDWCLDTSRAWZXPS-VCBALCMNSA-N
XLogP0.70
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-[methyl((113C)methyl)(15N)amino](5,6-13C2)hexanoylamino]propanoic acid with MolForge

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Related Compounds

3-[[6-(acetylamino)-2-[methyl((113C)methyl)amino]hexanoyl](15N)amino](313C)propanoic acid
CID 153498673
3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino](313C)propanoic acid
CID 153498701
3-[2-[methyl((113C)methyl)amino](3,4-13C2)butanoylamino]propanoic acid
CID 135251446
2-(dimethylamino)-N-methylhexanamide
CID 126638644
3-[2-((113C)methylamino)(5,6-13C2)hexanoylamino]propanoic acid
CID 135251442
2-[2-carboxyethyl(methyl)amino]hexanoic acid
CID 82328730
3-[2-(dimethylamino)propanoylamino]propanoic acid
CID 126638716
2-[[6-acetamido-2-(dimethylamino)hexanoyl]amino]acetic acid
CID 166950871
3-(octan-4-ylcarbamoylamino)propanoic acid
CID 106020663
4-(2-aminohexanoylamino)butanoic acid
CID 61157473
2-(dimethylamino)tetracosanoic acid
CID 19101458
4-hydroxyoctanoic acid
CID 159216758

Frequently Asked Questions

What is the IUPAC name of 3-[2-[methyl((113C)methyl)(15N)amino](5,6-13C2)hexanoylamino]propanoic acid?
The IUPAC name of 3-[2-[methyl((113C)methyl)(15N)amino](5,6-13C2)hexanoylamino]propanoic acid (CID 162702216) is 3-[2-[methyl((113C)methyl)(15N)amino](5,6-13C2)hexanoylamino]propanoic acid.
What is the SMILES notation for 3-[2-[methyl((113C)methyl)(15N)amino](5,6-13C2)hexanoylamino]propanoic acid?
The canonical SMILES for 3-[2-[methyl((113C)methyl)(15N)amino](5,6-13C2)hexanoylamino]propanoic acid is C[15N]([13CH3])C(CC[13CH2][13CH3])C(=O)NCCC(=O)O.
What is the InChIKey of 3-[2-[methyl((113C)methyl)(15N)amino](5,6-13C2)hexanoylamino]propanoic acid?
The InChIKey is DWCLDTSRAWZXPS-VCBALCMNSA-N. The full InChI is InChI=1S/C11H22N2O3/c1-4-5-6-9(13(2)3)11(16)12-8-7-10(14)15/h9H,4-8H2,1-3H3,(H,12,16)(H,14,15)/i1+1,2+1,4+1,13+1.
What are the key properties of 3-[2-[methyl((113C)methyl)(15N)amino](5,6-13C2)hexanoylamino]propanoic acid?
3-[2-[methyl((113C)methyl)(15N)amino](5,6-13C2)hexanoylamino]propanoic acid has a molecular weight of 234.28 g/mol, XLogP of 0.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[methyl((113C)methyl)(15N)amino](5,6-13C2)hexanoylamino]propanoic acid is sourced from PubChem (CID 162702216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).