(2S)-2-[3-(dimethylamino)propanoyl-methylamino]propanoic acid

C9H18N2O3 — CID 118568669

IUPAC(2S)-2-[3-(dimethylamino)propanoyl-methylamino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C)C(=O)CCN(C)C
InChIInChI=1S/C9H18N2O3/c1-7(9(13)14)11(4)8(12)5-6-10(2)3/h7H,5-6H2,1-4H3,(H,13,14)/t7-/m0/s1
InChIKeyXWWVBUFYMCJWCA-ZETCQYMHSA-N
MW202.25 g/mol
LogP-0.13
Rot. Bonds5

About (2S)-2-[3-(dimethylamino)propanoyl-methylamino]propanoic acid

(2S)-2-[3-(dimethylamino)propanoyl-methylamino]propanoic acid (PubChem CID 118568669) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is (2S)-2-[3-(dimethylamino)propanoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(dimethylamino)propanoyl-methylamino]propanoic acid
PubChem CID118568669
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Name(2S)-2-[3-(dimethylamino)propanoyl-methylamino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C)C(=O)CCN(C)C
InChIInChI=1S/C9H18N2O3/c1-7(9(13)14)11(4)8(12)5-6-10(2)3/h7H,5-6H2,1-4H3,(H,13,14)/t7-/m0/s1
InChIKeyXWWVBUFYMCJWCA-ZETCQYMHSA-N
XLogP-0.13
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(dimethylamino)propanoyl-methylamino]-3-methylbutanoic acid
CID 110834656
2-[methyl(pentanoyl)amino]propanoic acid
CID 62627616
N-butan-2-yl-3-(dimethylamino)-N-methylpropanamide
CID 167181604
(2S)-2-[methyl(4-sulfanylpentanoyl)amino]propanoic acid
CID 145294959
2-[heptanoyl(methyl)amino]propanoic acid
CID 62626215
(2S)-2-[methyl(octadecanoyl)amino]propanoic acid
CID 20689915
3-[[(1S)-1-carboxyethyl]-methylamino]-3-oxopropanoic acid
CID 121390047
2-[3-aminobutanoyl(methyl)amino]propanoic acid
CID 62639644
2-[methyl(3-phenylpropanoyl)amino]propanoic acid
CID 62626349
2-[but-3-enoyl(methyl)amino]propanoic acid
CID 62679875
2-[6-acetamidohexanoyl(methyl)amino]propanoic acid
CID 55096871
2-[methyl(3-phenoxypropanoyl)amino]propanoic acid
CID 62626003

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(dimethylamino)propanoyl-methylamino]propanoic acid?
The IUPAC name of (2S)-2-[3-(dimethylamino)propanoyl-methylamino]propanoic acid (CID 118568669) is (2S)-2-[3-(dimethylamino)propanoyl-methylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[3-(dimethylamino)propanoyl-methylamino]propanoic acid?
The canonical SMILES for (2S)-2-[3-(dimethylamino)propanoyl-methylamino]propanoic acid is C[C@@H](C(=O)O)N(C)C(=O)CCN(C)C.
What is the InChIKey of (2S)-2-[3-(dimethylamino)propanoyl-methylamino]propanoic acid?
The InChIKey is XWWVBUFYMCJWCA-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-7(9(13)14)11(4)8(12)5-6-10(2)3/h7H,5-6H2,1-4H3,(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-2-[3-(dimethylamino)propanoyl-methylamino]propanoic acid?
(2S)-2-[3-(dimethylamino)propanoyl-methylamino]propanoic acid has a molecular weight of 202.25 g/mol, XLogP of -0.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(dimethylamino)propanoyl-methylamino]propanoic acid is sourced from PubChem (CID 118568669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).