2-[bis(carboxymethyl)amino]-6-[(2-hydroxyacetyl)amino]hexanoic acid

C12H20N2O8 — CID 176827256

IUPAC2-[bis(carboxymethyl)amino]-6-[(2-hydroxyacetyl)amino]hexanoic acid
SMILESO=C(O)CN(CC(=O)O)C(CCCCNC(=O)CO)C(=O)O
InChIInChI=1S/C12H20N2O8/c15-7-9(16)13-4-2-1-3-8(12(21)22)14(5-10(17)18)6-11(19)20/h8,15H,1-7H2,(H,13,16)(H,17,18)(H,19,20)(H,21,22)
InChIKeyXIMCNGVIWXQLEL-UHFFFAOYSA-N
MW320.30 g/mol
LogP-1.81
Rot. Bonds12

About 2-[bis(carboxymethyl)amino]-6-[(2-hydroxyacetyl)amino]hexanoic acid

2-[bis(carboxymethyl)amino]-6-[(2-hydroxyacetyl)amino]hexanoic acid (PubChem CID 176827256) has the molecular formula C12H20N2O8 and a molecular weight of 320.30 g/mol. Its IUPAC name is 2-[bis(carboxymethyl)amino]-6-[(2-hydroxyacetyl)amino]hexanoic acid.

Molecular Properties

Compound Name2-[bis(carboxymethyl)amino]-6-[(2-hydroxyacetyl)amino]hexanoic acid
PubChem CID176827256
Molecular FormulaC12H20N2O8
Molecular Weight320.30 g/mol
Exact Mass320.12
IUPAC Name2-[bis(carboxymethyl)amino]-6-[(2-hydroxyacetyl)amino]hexanoic acid
SMILESO=C(O)CN(CC(=O)O)C(CCCCNC(=O)CO)C(=O)O
InChIInChI=1S/C12H20N2O8/c15-7-9(16)13-4-2-1-3-8(12(21)22)14(5-10(17)18)6-11(19)20/h8,15H,1-7H2,(H,13,16)(H,17,18)(H,19,20)(H,21,22)
InChIKeyXIMCNGVIWXQLEL-UHFFFAOYSA-N
XLogP-1.81
TPSA164.47 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 5-1.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(carboxymethyl)amino]-6-[(2-hydroxyacetyl)amino]hexanoic acid?
The IUPAC name of 2-[bis(carboxymethyl)amino]-6-[(2-hydroxyacetyl)amino]hexanoic acid (CID 176827256) is 2-[bis(carboxymethyl)amino]-6-[(2-hydroxyacetyl)amino]hexanoic acid.
What is the SMILES notation for 2-[bis(carboxymethyl)amino]-6-[(2-hydroxyacetyl)amino]hexanoic acid?
The canonical SMILES for 2-[bis(carboxymethyl)amino]-6-[(2-hydroxyacetyl)amino]hexanoic acid is O=C(O)CN(CC(=O)O)C(CCCCNC(=O)CO)C(=O)O.
What is the InChIKey of 2-[bis(carboxymethyl)amino]-6-[(2-hydroxyacetyl)amino]hexanoic acid?
The InChIKey is XIMCNGVIWXQLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O8/c15-7-9(16)13-4-2-1-3-8(12(21)22)14(5-10(17)18)6-11(19)20/h8,15H,1-7H2,(H,13,16)(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 2-[bis(carboxymethyl)amino]-6-[(2-hydroxyacetyl)amino]hexanoic acid?
2-[bis(carboxymethyl)amino]-6-[(2-hydroxyacetyl)amino]hexanoic acid has a molecular weight of 320.30 g/mol, XLogP of -1.81, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(carboxymethyl)amino]-6-[(2-hydroxyacetyl)amino]hexanoic acid is sourced from PubChem (CID 176827256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).