2-[2-(dimethylamino)ethyl-(3-methoxypropylsulfonyl)amino]acetic acid

C10H22N2O5S — CID 103862479

IUPAC2-[2-(dimethylamino)ethyl-(3-methoxypropylsulfonyl)amino]acetic acid
SMILESCOCCCS(=O)(=O)N(CCN(C)C)CC(=O)O
InChIInChI=1S/C10H22N2O5S/c1-11(2)5-6-12(9-10(13)14)18(15,16)8-4-7-17-3/h4-9H2,1-3H3,(H,13,14)
InChIKeyXXLNBCSUTOCMFX-UHFFFAOYSA-N
MW282.36 g/mol
LogP-0.70
Rot. Bonds10

About 2-[2-(dimethylamino)ethyl-(3-methoxypropylsulfonyl)amino]acetic acid

2-[2-(dimethylamino)ethyl-(3-methoxypropylsulfonyl)amino]acetic acid (PubChem CID 103862479) has the molecular formula C10H22N2O5S and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl-(3-methoxypropylsulfonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl-(3-methoxypropylsulfonyl)amino]acetic acid
PubChem CID103862479
Molecular FormulaC10H22N2O5S
Molecular Weight282.36 g/mol
Exact Mass282.12
IUPAC Name2-[2-(dimethylamino)ethyl-(3-methoxypropylsulfonyl)amino]acetic acid
SMILESCOCCCS(=O)(=O)N(CCN(C)C)CC(=O)O
InChIInChI=1S/C10H22N2O5S/c1-11(2)5-6-12(9-10(13)14)18(15,16)8-4-7-17-3/h4-9H2,1-3H3,(H,13,14)
InChIKeyXXLNBCSUTOCMFX-UHFFFAOYSA-N
XLogP-0.70
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-ethoxyethylsulfonyl(2-methoxyethyl)amino]acetic acid
CID 63246102
3-chloro-N-[3-(dimethylamino)propyl]-N-(2-methoxyethyl)propane-1-sulfonamide
CID 54877226
2-[4-chlorobutylsulfonyl(2-methoxyethyl)amino]-N,N-dimethylacetamide
CID 116815328
N-(2-bromoethyl)-N-butyl-3-methoxypropane-1-sulfonamide
CID 80670145
N-(2-aminoethyl)-N-ethyl-3-methoxypropane-1-sulfonamide
CID 63290294
N-(2-bromoethyl)-3-methoxy-N-methylpropane-1-sulfonamide
CID 80668783
3-[2-methoxyethyl(2-methylpropyl)sulfamoyl]propanoic acid
CID 60950187
ethyl 3-[3-methoxypropylsulfonyl(methyl)amino]propanoate
CID 55173272
2-[(2-amino-2-oxoethyl)-(4-methoxy-4-oxobutyl)sulfonylamino]acetic acid
CID 107435713
2-[carboxymethyl(3-methylbutylsulfonyl)amino]acetic acid
CID 63858018
N-(1-hydroxy-2-methylpropan-2-yl)-3-methoxy-N-methylpropane-1-sulfonamide
CID 115902698
2-[2-(3-methoxypropoxy)ethyl-methylamino]acetic acid
CID 103181230

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl-(3-methoxypropylsulfonyl)amino]acetic acid?
The IUPAC name of 2-[2-(dimethylamino)ethyl-(3-methoxypropylsulfonyl)amino]acetic acid (CID 103862479) is 2-[2-(dimethylamino)ethyl-(3-methoxypropylsulfonyl)amino]acetic acid.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl-(3-methoxypropylsulfonyl)amino]acetic acid?
The canonical SMILES for 2-[2-(dimethylamino)ethyl-(3-methoxypropylsulfonyl)amino]acetic acid is COCCCS(=O)(=O)N(CCN(C)C)CC(=O)O.
What is the InChIKey of 2-[2-(dimethylamino)ethyl-(3-methoxypropylsulfonyl)amino]acetic acid?
The InChIKey is XXLNBCSUTOCMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O5S/c1-11(2)5-6-12(9-10(13)14)18(15,16)8-4-7-17-3/h4-9H2,1-3H3,(H,13,14).
What are the key properties of 2-[2-(dimethylamino)ethyl-(3-methoxypropylsulfonyl)amino]acetic acid?
2-[2-(dimethylamino)ethyl-(3-methoxypropylsulfonyl)amino]acetic acid has a molecular weight of 282.36 g/mol, XLogP of -0.70, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl-(3-methoxypropylsulfonyl)amino]acetic acid is sourced from PubChem (CID 103862479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).