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

C14H22N2O7 — CID 18388512

IUPAC2-[bis(carboxymethyl)amino]-6-(2-methylprop-2-enoylamino)hexanoic acid
SMILESC=C(C)C(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C14H22N2O7/c1-9(2)13(21)15-6-4-3-5-10(14(22)23)16(7-11(17)18)8-12(19)20/h10H,1,3-8H2,2H3,(H,15,21)(H,17,18)(H,19,20)(H,22,23)
InChIKeyKXYKAIIGVGCSNL-UHFFFAOYSA-N
MW330.34 g/mol
LogP-0.23
Rot. Bonds12

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

2-[bis(carboxymethyl)amino]-6-(2-methylprop-2-enoylamino)hexanoic acid (PubChem CID 18388512) has the molecular formula C14H22N2O7 and a molecular weight of 330.34 g/mol. Its IUPAC name is 2-[bis(carboxymethyl)amino]-6-(2-methylprop-2-enoylamino)hexanoic acid.

Molecular Properties

Compound Name2-[bis(carboxymethyl)amino]-6-(2-methylprop-2-enoylamino)hexanoic acid
PubChem CID18388512
Molecular FormulaC14H22N2O7
Molecular Weight330.34 g/mol
Exact Mass330.14
IUPAC Name2-[bis(carboxymethyl)amino]-6-(2-methylprop-2-enoylamino)hexanoic acid
SMILESC=C(C)C(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C14H22N2O7/c1-9(2)13(21)15-6-4-3-5-10(14(22)23)16(7-11(17)18)8-12(19)20/h10H,1,3-8H2,2H3,(H,15,21)(H,17,18)(H,19,20)(H,22,23)
InChIKeyKXYKAIIGVGCSNL-UHFFFAOYSA-N
XLogP-0.23
TPSA144.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(carboxymethyl)amino]-6-(2-methylprop-2-enoylamino)hexanoic acid?
The IUPAC name of 2-[bis(carboxymethyl)amino]-6-(2-methylprop-2-enoylamino)hexanoic acid (CID 18388512) is 2-[bis(carboxymethyl)amino]-6-(2-methylprop-2-enoylamino)hexanoic acid.
What is the SMILES notation for 2-[bis(carboxymethyl)amino]-6-(2-methylprop-2-enoylamino)hexanoic acid?
The canonical SMILES for 2-[bis(carboxymethyl)amino]-6-(2-methylprop-2-enoylamino)hexanoic acid is C=C(C)C(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[bis(carboxymethyl)amino]-6-(2-methylprop-2-enoylamino)hexanoic acid?
The InChIKey is KXYKAIIGVGCSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O7/c1-9(2)13(21)15-6-4-3-5-10(14(22)23)16(7-11(17)18)8-12(19)20/h10H,1,3-8H2,2H3,(H,15,21)(H,17,18)(H,19,20)(H,22,23).
What are the key properties of 2-[bis(carboxymethyl)amino]-6-(2-methylprop-2-enoylamino)hexanoic acid?
2-[bis(carboxymethyl)amino]-6-(2-methylprop-2-enoylamino)hexanoic acid has a molecular weight of 330.34 g/mol, XLogP of -0.23, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(carboxymethyl)amino]-6-(2-methylprop-2-enoylamino)hexanoic acid is sourced from PubChem (CID 18388512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).