2-[2-[1-[2-chloroethyl(methyl)amino]ethoxy]propanoyloxy]propanoic acid

C11H20ClNO5 — CID 88544375

IUPAC2-[2-[1-[2-chloroethyl(methyl)amino]ethoxy]propanoyloxy]propanoic acid
SMILESCC(OC(=O)C(C)OC(C)N(C)CCCl)C(=O)O
InChIInChI=1S/C11H20ClNO5/c1-7(10(14)15)18-11(16)8(2)17-9(3)13(4)6-5-12/h7-9H,5-6H2,1-4H3,(H,14,15)
InChIKeyWBMRSAJQZGDQLR-UHFFFAOYSA-N
MW281.74 g/mol
LogP0.92
Rot. Bonds8

About 2-[2-[1-[2-chloroethyl(methyl)amino]ethoxy]propanoyloxy]propanoic acid

2-[2-[1-[2-chloroethyl(methyl)amino]ethoxy]propanoyloxy]propanoic acid (PubChem CID 88544375) has the molecular formula C11H20ClNO5 and a molecular weight of 281.74 g/mol. Its IUPAC name is 2-[2-[1-[2-chloroethyl(methyl)amino]ethoxy]propanoyloxy]propanoic acid.

Molecular Properties

Compound Name2-[2-[1-[2-chloroethyl(methyl)amino]ethoxy]propanoyloxy]propanoic acid
PubChem CID88544375
Molecular FormulaC11H20ClNO5
Molecular Weight281.74 g/mol
Exact Mass281.10
IUPAC Name2-[2-[1-[2-chloroethyl(methyl)amino]ethoxy]propanoyloxy]propanoic acid
SMILESCC(OC(=O)C(C)OC(C)N(C)CCCl)C(=O)O
InChIInChI=1S/C11H20ClNO5/c1-7(10(14)15)18-11(16)8(2)17-9(3)13(4)6-5-12/h7-9H,5-6H2,1-4H3,(H,14,15)
InChIKeyWBMRSAJQZGDQLR-UHFFFAOYSA-N
XLogP0.92
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-1-[(2S)-1-[(2S)-1-[(1S)-1-carboxyethoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid
CID 156757405
2-[2-[2-(2-methoxypropanoyloxy)propanoyloxy]propanoyloxy]propanoic acid
CID 89492748
(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoic acid
CID 139060964
2-[(2R)-2-hydroxypropanoyl]oxypropanoic acid
CID 54178313
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-butanoyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid
CID 153317777
(2S)-2-(12-chlorododecanoyloxy)propanoic acid
CID 156644042
potassium;hydride;2-(2-hydroxypropanoyloxy)propanoic acid
CID 173006474
2-[(2S)-2-amino-3-methylbutanoyl]oxypropanoic acid
CID 54208799
2-[2-[2-[3-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonyl-5-[1-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-3-hydroxy-5-oxopentanoyl]oxypropanoyloxy]propanoyloxy]propanoic acid
CID 90348319
2-[2-[6-[[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonylamino]hexylcarbamoyloxy]propanoyloxy]propanoic acid
CID 170239407
(2S)-2-acetyloxypropanoic acid
CID 6326324
2-[2-(diaminomethylideneamino)acetyl]oxypropanoic acid
CID 175207726

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[2-chloroethyl(methyl)amino]ethoxy]propanoyloxy]propanoic acid?
The IUPAC name of 2-[2-[1-[2-chloroethyl(methyl)amino]ethoxy]propanoyloxy]propanoic acid (CID 88544375) is 2-[2-[1-[2-chloroethyl(methyl)amino]ethoxy]propanoyloxy]propanoic acid.
What is the SMILES notation for 2-[2-[1-[2-chloroethyl(methyl)amino]ethoxy]propanoyloxy]propanoic acid?
The canonical SMILES for 2-[2-[1-[2-chloroethyl(methyl)amino]ethoxy]propanoyloxy]propanoic acid is CC(OC(=O)C(C)OC(C)N(C)CCCl)C(=O)O.
What is the InChIKey of 2-[2-[1-[2-chloroethyl(methyl)amino]ethoxy]propanoyloxy]propanoic acid?
The InChIKey is WBMRSAJQZGDQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO5/c1-7(10(14)15)18-11(16)8(2)17-9(3)13(4)6-5-12/h7-9H,5-6H2,1-4H3,(H,14,15).
What are the key properties of 2-[2-[1-[2-chloroethyl(methyl)amino]ethoxy]propanoyloxy]propanoic acid?
2-[2-[1-[2-chloroethyl(methyl)amino]ethoxy]propanoyloxy]propanoic acid has a molecular weight of 281.74 g/mol, XLogP of 0.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[2-chloroethyl(methyl)amino]ethoxy]propanoyloxy]propanoic acid is sourced from PubChem (CID 88544375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).