4-[2-[2-[2-[3-carboxypropanoyl(methyl)amino]ethoxy]ethoxy]ethyl-methylamino]-4-oxobutanoic acid

C16H28N2O8 — CID 125495900

IUPAC4-[2-[2-[2-[3-carboxypropanoyl(methyl)amino]ethoxy]ethoxy]ethyl-methylamino]-4-oxobutanoic acid
SMILESCN(CCOCCOCCN(C)C(=O)CCC(=O)O)C(=O)CCC(=O)O
InChIInChI=1S/C16H28N2O8/c1-17(13(19)3-5-15(21)22)7-9-25-11-12-26-10-8-18(2)14(20)4-6-16(23)24/h3-12H2,1-2H3,(H,21,22)(H,23,24)
InChIKeySMXRBWWXTZGYCP-UHFFFAOYSA-N
MW376.41 g/mol
LogP-0.33
Rot. Bonds15

About 4-[2-[2-[2-[3-carboxypropanoyl(methyl)amino]ethoxy]ethoxy]ethyl-methylamino]-4-oxobutanoic acid

4-[2-[2-[2-[3-carboxypropanoyl(methyl)amino]ethoxy]ethoxy]ethyl-methylamino]-4-oxobutanoic acid (PubChem CID 125495900) has the molecular formula C16H28N2O8 and a molecular weight of 376.41 g/mol. Its IUPAC name is 4-[2-[2-[2-[3-carboxypropanoyl(methyl)amino]ethoxy]ethoxy]ethyl-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[2-[2-[3-carboxypropanoyl(methyl)amino]ethoxy]ethoxy]ethyl-methylamino]-4-oxobutanoic acid
PubChem CID125495900
Molecular FormulaC16H28N2O8
Molecular Weight376.41 g/mol
Exact Mass376.18
IUPAC Name4-[2-[2-[2-[3-carboxypropanoyl(methyl)amino]ethoxy]ethoxy]ethyl-methylamino]-4-oxobutanoic acid
SMILESCN(CCOCCOCCN(C)C(=O)CCC(=O)O)C(=O)CCC(=O)O
InChIInChI=1S/C16H28N2O8/c1-17(13(19)3-5-15(21)22)7-9-25-11-12-26-10-8-18(2)14(20)4-6-16(23)24/h3-12H2,1-2H3,(H,21,22)(H,23,24)
InChIKeySMXRBWWXTZGYCP-UHFFFAOYSA-N
XLogP-0.33
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethyl]-N,N'-dimethylbutanediamide
CID 23377103
3-[2-[2-(2-carboxyethoxy)ethyl-methylamino]ethoxy]propanoic acid
CID 170368150
3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]propanoic acid
CID 170906120
4-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid
CID 21421399
3-amino-N-(2-ethoxyethyl)-N-methylpropanamide
CID 81058300
3-[2-ethoxyethyl(methyl)amino]propanoic acid
CID 60988072
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-N-methylpropanamide
CID 168897621
4-ethylsulfanyl-N-methyl-N-[2-(2-propoxyethoxy)ethyl]butanamide
CID 130469145
3-[2-[2-[2-[2-[ethyl(methyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[3-[ethyl(methyl)amino]propyl]-N-methylpropanamide
CID 167270871
CID 88953672
CID 88953672
3-[2-[2-(diaminoamino)ethoxy]ethoxy]propanoic acid
CID 122463166
N-(2-ethoxyethyl)-N-methyl-3-(methylamino)propanamide
CID 81058236

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-[3-carboxypropanoyl(methyl)amino]ethoxy]ethoxy]ethyl-methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[2-[2-[3-carboxypropanoyl(methyl)amino]ethoxy]ethoxy]ethyl-methylamino]-4-oxobutanoic acid (CID 125495900) is 4-[2-[2-[2-[3-carboxypropanoyl(methyl)amino]ethoxy]ethoxy]ethyl-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[2-[2-[3-carboxypropanoyl(methyl)amino]ethoxy]ethoxy]ethyl-methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[2-[2-[3-carboxypropanoyl(methyl)amino]ethoxy]ethoxy]ethyl-methylamino]-4-oxobutanoic acid is CN(CCOCCOCCN(C)C(=O)CCC(=O)O)C(=O)CCC(=O)O.
What is the InChIKey of 4-[2-[2-[2-[3-carboxypropanoyl(methyl)amino]ethoxy]ethoxy]ethyl-methylamino]-4-oxobutanoic acid?
The InChIKey is SMXRBWWXTZGYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O8/c1-17(13(19)3-5-15(21)22)7-9-25-11-12-26-10-8-18(2)14(20)4-6-16(23)24/h3-12H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 4-[2-[2-[2-[3-carboxypropanoyl(methyl)amino]ethoxy]ethoxy]ethyl-methylamino]-4-oxobutanoic acid?
4-[2-[2-[2-[3-carboxypropanoyl(methyl)amino]ethoxy]ethoxy]ethyl-methylamino]-4-oxobutanoic acid has a molecular weight of 376.41 g/mol, XLogP of -0.33, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-[3-carboxypropanoyl(methyl)amino]ethoxy]ethoxy]ethyl-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 125495900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).