3-[2-[methyl((113C)methyl)amino](3,4-13C2)butanoylamino]propanoic acid

C9H18N2O3 — CID 135251446

IUPAC3-[2-[methyl((113C)methyl)amino](3,4-13C2)butanoylamino]propanoic acid
SMILESCN([13CH3])C([13CH2][13CH3])C(=O)NCCC(=O)O
InChIInChI=1S/C9H18N2O3/c1-4-7(11(2)3)9(14)10-6-5-8(12)13/h7H,4-6H2,1-3H3,(H,10,14)(H,12,13)/i1+1,2+1,4+1
InChIKeyFRNWKROHDGLDKR-STGVANJCSA-N
MW205.23 g/mol
LogP-0.08
Rot. Bonds6

About 3-[2-[methyl((113C)methyl)amino](3,4-13C2)butanoylamino]propanoic acid

3-[2-[methyl((113C)methyl)amino](3,4-13C2)butanoylamino]propanoic acid (PubChem CID 135251446) has the molecular formula C9H18N2O3 and a molecular weight of 205.23 g/mol. Its IUPAC name is 3-[2-[methyl((113C)methyl)amino](3,4-13C2)butanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[methyl((113C)methyl)amino](3,4-13C2)butanoylamino]propanoic acid
PubChem CID135251446
Molecular FormulaC9H18N2O3
Molecular Weight205.23 g/mol
Exact Mass205.14
IUPAC Name3-[2-[methyl((113C)methyl)amino](3,4-13C2)butanoylamino]propanoic acid
SMILESCN([13CH3])C([13CH2][13CH3])C(=O)NCCC(=O)O
InChIInChI=1S/C9H18N2O3/c1-4-7(11(2)3)9(14)10-6-5-8(12)13/h7H,4-6H2,1-3H3,(H,10,14)(H,12,13)/i1+1,2+1,4+1
InChIKeyFRNWKROHDGLDKR-STGVANJCSA-N
XLogP-0.08
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[methyl((113C)methyl)(15N)amino](5,6-13C2)hexanoylamino]propanoic acid
CID 162702216
3-[2-(dimethylamino)propanoylamino]propanoic acid
CID 126638716
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
(2S)-2-(dimethylamino)butanehydrazide
CID 30403559
3-(2-carboxyethylamino)propanoic acid;1-(dimethylamino)propan-1-ol
CID 89422176
bis(3-(2-methylpropanoylamino)propanoic acid);tetrahydrate
CID 174949925
3-[3-(aminomethyl)pentanoylamino]propanoic acid
CID 81086548
3-[(2-butan-2-yloxyacetyl)amino]propanoic acid
CID 120515273
3-[[methyl(propyl)carbamoyl]amino]propanoic acid
CID 61195850
3-[2-[[1-(carboxymethylamino)-1-oxopropan-2-yl]disulfanyl]propanoylamino]propanoic acid
CID 130279737
methyl 2-(dimethylamino)butanoate
CID 14644900

Frequently Asked Questions

What is the IUPAC name of 3-[2-[methyl((113C)methyl)amino](3,4-13C2)butanoylamino]propanoic acid?
The IUPAC name of 3-[2-[methyl((113C)methyl)amino](3,4-13C2)butanoylamino]propanoic acid (CID 135251446) is 3-[2-[methyl((113C)methyl)amino](3,4-13C2)butanoylamino]propanoic acid.
What is the SMILES notation for 3-[2-[methyl((113C)methyl)amino](3,4-13C2)butanoylamino]propanoic acid?
The canonical SMILES for 3-[2-[methyl((113C)methyl)amino](3,4-13C2)butanoylamino]propanoic acid is CN([13CH3])C([13CH2][13CH3])C(=O)NCCC(=O)O.
What is the InChIKey of 3-[2-[methyl((113C)methyl)amino](3,4-13C2)butanoylamino]propanoic acid?
The InChIKey is FRNWKROHDGLDKR-STGVANJCSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-4-7(11(2)3)9(14)10-6-5-8(12)13/h7H,4-6H2,1-3H3,(H,10,14)(H,12,13)/i1+1,2+1,4+1.
What are the key properties of 3-[2-[methyl((113C)methyl)amino](3,4-13C2)butanoylamino]propanoic acid?
3-[2-[methyl((113C)methyl)amino](3,4-13C2)butanoylamino]propanoic acid has a molecular weight of 205.23 g/mol, XLogP of -0.08, 6 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)amino](3,4-13C2)butanoylamino]propanoic acid is sourced from PubChem (CID 135251446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).