2-hydroxyacetaldehyde;2-(methylamino)propanoic acid;propane

C9H21NO4 — CID 170591176

IUPAC2-hydroxyacetaldehyde;2-(methylamino)propanoic acid;propane
SMILESCCC.CNC(C)C(=O)O.O=CCO
InChIInChI=1S/C4H9NO2.C3H8.C2H4O2/c1-3(5-2)4(6)7;1-3-2;3-1-2-4/h3,5H,1-2H3,(H,6,7);3H2,1-2H3;1,4H,2H2
InChIKeyHFRHXMCXZNPLGE-UHFFFAOYSA-N
MW207.27 g/mol
LogP0.27
Rot. Bonds3

About 2-hydroxyacetaldehyde;2-(methylamino)propanoic acid;propane

2-hydroxyacetaldehyde;2-(methylamino)propanoic acid;propane (PubChem CID 170591176) has the molecular formula C9H21NO4 and a molecular weight of 207.27 g/mol. Its IUPAC name is 2-hydroxyacetaldehyde;2-(methylamino)propanoic acid;propane.

Molecular Properties

Compound Name2-hydroxyacetaldehyde;2-(methylamino)propanoic acid;propane
PubChem CID170591176
Molecular FormulaC9H21NO4
Molecular Weight207.27 g/mol
Exact Mass207.15
IUPAC Name2-hydroxyacetaldehyde;2-(methylamino)propanoic acid;propane
SMILESCCC.CNC(C)C(=O)O.O=CCO
InChIInChI=1S/C4H9NO2.C3H8.C2H4O2/c1-3(5-2)4(6)7;1-3-2;3-1-2-4/h3,5H,1-2H3,(H,6,7);3H2,1-2H3;1,4H,2H2
InChIKeyHFRHXMCXZNPLGE-UHFFFAOYSA-N
XLogP0.27
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-aminoacetaldehyde;ethane;3-(methylamino)butan-2-one;propane
CID 170595575
2-hydroxyacetaldehyde;2-(methylamino)pentanedioic acid
CID 143106959
(2R)-2-(ethylamino)propanoic acid;hydrochloride
CID 87428202
2-(methylamino)acetaldehyde;2-methylpropanoic acid
CID 23463592
propane;propyl (2S)-2-(methylamino)propanoate
CID 171562611
ethyl (2R)-2-(methylamino)propanoate;hydrochloride
CID 138987649
(2R,5S)-2-methyl-5-(methylamino)-4-oxohexanoic acid
CID 59111463
2-(carboxymethylamino)propanoic acid
CID 2764308
(2R)-2-(sulfanylmethylamino)propanoic acid
CID 54134346
(2S)-2-formamidopropanoic acid;hydrochloride
CID 174752682
(2S)-2-[[(1S)-1-carboxyethyl]amino]propanoic acid
CID 10953819
(2R)-2-[2-[(1S)-1-carboxyethyl]hydrazinyl]propanoic acid
CID 25136606

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyacetaldehyde;2-(methylamino)propanoic acid;propane?
The IUPAC name of 2-hydroxyacetaldehyde;2-(methylamino)propanoic acid;propane (CID 170591176) is 2-hydroxyacetaldehyde;2-(methylamino)propanoic acid;propane.
What is the SMILES notation for 2-hydroxyacetaldehyde;2-(methylamino)propanoic acid;propane?
The canonical SMILES for 2-hydroxyacetaldehyde;2-(methylamino)propanoic acid;propane is CCC.CNC(C)C(=O)O.O=CCO.
What is the InChIKey of 2-hydroxyacetaldehyde;2-(methylamino)propanoic acid;propane?
The InChIKey is HFRHXMCXZNPLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO2.C3H8.C2H4O2/c1-3(5-2)4(6)7;1-3-2;3-1-2-4/h3,5H,1-2H3,(H,6,7);3H2,1-2H3;1,4H,2H2.
What are the key properties of 2-hydroxyacetaldehyde;2-(methylamino)propanoic acid;propane?
2-hydroxyacetaldehyde;2-(methylamino)propanoic acid;propane has a molecular weight of 207.27 g/mol, XLogP of 0.27, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyacetaldehyde;2-(methylamino)propanoic acid;propane is sourced from PubChem (CID 170591176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).