3-[2-((113C)methylamino)(5,6-13C2)hexanoylamino]propanoic acid

C10H20N2O3 — CID 135251442

IUPAC3-[2-((113C)methylamino)(5,6-13C2)hexanoylamino]propanoic acid
SMILES[13CH3][13CH2]CCC(N[13CH3])C(=O)NCCC(=O)O
InChIInChI=1S/C10H20N2O3/c1-3-4-5-8(11-2)10(15)12-7-6-9(13)14/h8,11H,3-7H2,1-2H3,(H,12,15)(H,13,14)/i1+1,2+1,3+1
InChIKeyXKYMNUMJZDKGQK-VMIGTVKRSA-N
MW219.26 g/mol
LogP0.36
Rot. Bonds8

About 3-[2-((113C)methylamino)(5,6-13C2)hexanoylamino]propanoic acid

3-[2-((113C)methylamino)(5,6-13C2)hexanoylamino]propanoic acid (PubChem CID 135251442) has the molecular formula C10H20N2O3 and a molecular weight of 219.26 g/mol. Its IUPAC name is 3-[2-((113C)methylamino)(5,6-13C2)hexanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-((113C)methylamino)(5,6-13C2)hexanoylamino]propanoic acid
PubChem CID135251442
Molecular FormulaC10H20N2O3
Molecular Weight219.26 g/mol
Exact Mass219.16
IUPAC Name3-[2-((113C)methylamino)(5,6-13C2)hexanoylamino]propanoic acid
SMILES[13CH3][13CH2]CCC(N[13CH3])C(=O)NCCC(=O)O
InChIInChI=1S/C10H20N2O3/c1-3-4-5-8(11-2)10(15)12-7-6-9(13)14/h8,11H,3-7H2,1-2H3,(H,12,15)(H,13,14)/i1+1,2+1,3+1
InChIKeyXKYMNUMJZDKGQK-VMIGTVKRSA-N
XLogP0.36
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[6-(acetylamino)-2-((113C)methylamino)hexanoyl]amino]propanoic acid
CID 162702217
3-[2-[methyl((113C)methyl)(15N)amino](5,6-13C2)hexanoylamino]propanoic acid
CID 162702216
N-[6-(heptylamino)-5-(methylamino)-6-oxohexyl]hexadecanamide
CID 162524665
5-[3-[[3-amino-2-(methylamino)propanoyl]amino]propylamino]-4-(methylamino)-5-oxopentanoic acid
CID 123412371
2-[2-(methylamino)pentanoylamino]acetic acid
CID 154969168
4-hydroxyoctanoic acid
CID 159216758
(4S)-5-[2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]ethylamino]-4-(methylamino)-5-oxopentanoic acid;ethane
CID 144903460
(2S)-2,5-bis(methylamino)-N-[2-(methylamino)ethyl]pentanamide
CID 59831421
2-formamidopentanedioic acid;2-(methylamino)hexanoic acid
CID 142524099
2-[2,6-bis(methylamino)hexanoylamino]hexanoic acid;ethane
CID 142905874
3-(octan-4-ylcarbamoylamino)propanoic acid
CID 106020663
4-[[6-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]hexanoyl]amino]-5-[6-(dodecanoylamino)hexylamino]-5-oxopentanoic acid;ethane
CID 166081986

Frequently Asked Questions

What is the IUPAC name of 3-[2-((113C)methylamino)(5,6-13C2)hexanoylamino]propanoic acid?
The IUPAC name of 3-[2-((113C)methylamino)(5,6-13C2)hexanoylamino]propanoic acid (CID 135251442) is 3-[2-((113C)methylamino)(5,6-13C2)hexanoylamino]propanoic acid.
What is the SMILES notation for 3-[2-((113C)methylamino)(5,6-13C2)hexanoylamino]propanoic acid?
The canonical SMILES for 3-[2-((113C)methylamino)(5,6-13C2)hexanoylamino]propanoic acid is [13CH3][13CH2]CCC(N[13CH3])C(=O)NCCC(=O)O.
What is the InChIKey of 3-[2-((113C)methylamino)(5,6-13C2)hexanoylamino]propanoic acid?
The InChIKey is XKYMNUMJZDKGQK-VMIGTVKRSA-N. The full InChI is InChI=1S/C10H20N2O3/c1-3-4-5-8(11-2)10(15)12-7-6-9(13)14/h8,11H,3-7H2,1-2H3,(H,12,15)(H,13,14)/i1+1,2+1,3+1.
What are the key properties of 3-[2-((113C)methylamino)(5,6-13C2)hexanoylamino]propanoic acid?
3-[2-((113C)methylamino)(5,6-13C2)hexanoylamino]propanoic acid has a molecular weight of 219.26 g/mol, XLogP of 0.36, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-((113C)methylamino)(5,6-13C2)hexanoylamino]propanoic acid is sourced from PubChem (CID 135251442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).