2-[2-[carboxymethyl-[2-[2-ethenylsulfonylethyl(ethyl)amino]ethyl]amino]ethyl-ethylamino]acetic acid

C16H31N3O6S — CID 156870757

IUPAC2-[2-[carboxymethyl-[2-[2-ethenylsulfonylethyl(ethyl)amino]ethyl]amino]ethyl-ethylamino]acetic acid
SMILESC=CS(=O)(=O)CCN(CC)CCN(CCN(CC)CC(=O)O)CC(=O)O
InChIInChI=1S/C16H31N3O6S/c1-4-17(11-12-26(24,25)6-3)7-9-19(14-16(22)23)10-8-18(5-2)13-15(20)21/h6H,3-5,7-14H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyPSUWBJLHPKRSSW-UHFFFAOYSA-N
MW393.51 g/mol
LogP-0.34
Rot. Bonds16

About 2-[2-[carboxymethyl-[2-[2-ethenylsulfonylethyl(ethyl)amino]ethyl]amino]ethyl-ethylamino]acetic acid

2-[2-[carboxymethyl-[2-[2-ethenylsulfonylethyl(ethyl)amino]ethyl]amino]ethyl-ethylamino]acetic acid (PubChem CID 156870757) has the molecular formula C16H31N3O6S and a molecular weight of 393.51 g/mol. Its IUPAC name is 2-[2-[carboxymethyl-[2-[2-ethenylsulfonylethyl(ethyl)amino]ethyl]amino]ethyl-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[carboxymethyl-[2-[2-ethenylsulfonylethyl(ethyl)amino]ethyl]amino]ethyl-ethylamino]acetic acid
PubChem CID156870757
Molecular FormulaC16H31N3O6S
Molecular Weight393.51 g/mol
Exact Mass393.19
IUPAC Name2-[2-[carboxymethyl-[2-[2-ethenylsulfonylethyl(ethyl)amino]ethyl]amino]ethyl-ethylamino]acetic acid
SMILESC=CS(=O)(=O)CCN(CC)CCN(CCN(CC)CC(=O)O)CC(=O)O
InChIInChI=1S/C16H31N3O6S/c1-4-17(11-12-26(24,25)6-3)7-9-19(14-16(22)23)10-8-18(5-2)13-15(20)21/h6H,3-5,7-14H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyPSUWBJLHPKRSSW-UHFFFAOYSA-N
XLogP-0.34
TPSA118.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-[carboxymethyl-[2-[2-ethenylsulfonylethyl(ethyl)amino]ethyl]amino]ethyl-ethylamino]acetic acid with MolForge

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Related Compounds

buta-1,3-diene;2-(diethylamino)acetic acid
CID 87268914
2-[2-(dimethylamino)ethyl-(2-ethylsulfonylethyl)amino]acetic acid
CID 107425114
2-[ethyl-[2-[ethyl(2-oxopropyl)amino]ethyl]amino]acetic acid
CID 134601961
ethane;2-[ethyl(propyl)amino]acetic acid
CID 143677754
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[ethyl(2-oxoethyl)amino]ethyl]amino]acetic acid;ethane
CID 144635961
2-[[2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]ethyl]amino]acetyl]-methylamino]acetic acid
CID 143021592
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methylsulfonylmethane
CID 12001108
2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(ethylamino)ethyl]amino]ethyl]amino]ethyl-ethylamino]acetic acid
CID 175812978
2-[2-aminoethyl(ethyl)amino]acetic acid
CID 22667567
dilithium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 10149598
2-[2-[carboxymethyl-(2-ethoxy-2-oxoethyl)amino]ethyl-[2-[(2-ethoxy-2-oxoethyl)-ethylamino]ethyl]amino]acetic acid
CID 156509209
2-[2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]ethyl]amino]ethylamino]acetic acid
CID 89045001

Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxymethyl-[2-[2-ethenylsulfonylethyl(ethyl)amino]ethyl]amino]ethyl-ethylamino]acetic acid?
The IUPAC name of 2-[2-[carboxymethyl-[2-[2-ethenylsulfonylethyl(ethyl)amino]ethyl]amino]ethyl-ethylamino]acetic acid (CID 156870757) is 2-[2-[carboxymethyl-[2-[2-ethenylsulfonylethyl(ethyl)amino]ethyl]amino]ethyl-ethylamino]acetic acid.
What is the SMILES notation for 2-[2-[carboxymethyl-[2-[2-ethenylsulfonylethyl(ethyl)amino]ethyl]amino]ethyl-ethylamino]acetic acid?
The canonical SMILES for 2-[2-[carboxymethyl-[2-[2-ethenylsulfonylethyl(ethyl)amino]ethyl]amino]ethyl-ethylamino]acetic acid is C=CS(=O)(=O)CCN(CC)CCN(CCN(CC)CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[carboxymethyl-[2-[2-ethenylsulfonylethyl(ethyl)amino]ethyl]amino]ethyl-ethylamino]acetic acid?
The InChIKey is PSUWBJLHPKRSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O6S/c1-4-17(11-12-26(24,25)6-3)7-9-19(14-16(22)23)10-8-18(5-2)13-15(20)21/h6H,3-5,7-14H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2-[2-[carboxymethyl-[2-[2-ethenylsulfonylethyl(ethyl)amino]ethyl]amino]ethyl-ethylamino]acetic acid?
2-[2-[carboxymethyl-[2-[2-ethenylsulfonylethyl(ethyl)amino]ethyl]amino]ethyl-ethylamino]acetic acid has a molecular weight of 393.51 g/mol, XLogP of -0.34, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[carboxymethyl-[2-[2-ethenylsulfonylethyl(ethyl)amino]ethyl]amino]ethyl-ethylamino]acetic acid is sourced from PubChem (CID 156870757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).