2-[carboxymethyl-[3-[4-(dimethylamino)phenyl]propyl]amino]-2-oxoacetic acid

C15H20N2O5 — CID 45272507

IUPAC2-[carboxymethyl-[3-[4-(dimethylamino)phenyl]propyl]amino]-2-oxoacetic acid
SMILESCN(C)c1ccc(CCCN(CC(=O)O)C(=O)C(=O)O)cc1
InChIInChI=1S/C15H20N2O5/c1-16(2)12-7-5-11(6-8-12)4-3-9-17(10-13(18)19)14(20)15(21)22/h5-8H,3-4,9-10H2,1-2H3,(H,18,19)(H,21,22)
InChIKeyVSKYSMTUTQAQFV-UHFFFAOYSA-N
MW308.33 g/mol
LogP0.68
Rot. Bonds7

About 2-[carboxymethyl-[3-[4-(dimethylamino)phenyl]propyl]amino]-2-oxoacetic acid

2-[carboxymethyl-[3-[4-(dimethylamino)phenyl]propyl]amino]-2-oxoacetic acid (PubChem CID 45272507) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is 2-[carboxymethyl-[3-[4-(dimethylamino)phenyl]propyl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[3-[4-(dimethylamino)phenyl]propyl]amino]-2-oxoacetic acid
PubChem CID45272507
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name2-[carboxymethyl-[3-[4-(dimethylamino)phenyl]propyl]amino]-2-oxoacetic acid
SMILESCN(C)c1ccc(CCCN(CC(=O)O)C(=O)C(=O)O)cc1
InChIInChI=1S/C15H20N2O5/c1-16(2)12-7-5-11(6-8-12)4-3-9-17(10-13(18)19)14(20)15(21)22/h5-8H,3-4,9-10H2,1-2H3,(H,18,19)(H,21,22)
InChIKeyVSKYSMTUTQAQFV-UHFFFAOYSA-N
XLogP0.68
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[3-[4-(dimethylamino)phenyl]propyl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[carboxymethyl-[3-[4-(dimethylamino)phenyl]propyl]amino]-2-oxoacetic acid (CID 45272507) is 2-[carboxymethyl-[3-[4-(dimethylamino)phenyl]propyl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[carboxymethyl-[3-[4-(dimethylamino)phenyl]propyl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[carboxymethyl-[3-[4-(dimethylamino)phenyl]propyl]amino]-2-oxoacetic acid is CN(C)c1ccc(CCCN(CC(=O)O)C(=O)C(=O)O)cc1.
What is the InChIKey of 2-[carboxymethyl-[3-[4-(dimethylamino)phenyl]propyl]amino]-2-oxoacetic acid?
The InChIKey is VSKYSMTUTQAQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-16(2)12-7-5-11(6-8-12)4-3-9-17(10-13(18)19)14(20)15(21)22/h5-8H,3-4,9-10H2,1-2H3,(H,18,19)(H,21,22).
What are the key properties of 2-[carboxymethyl-[3-[4-(dimethylamino)phenyl]propyl]amino]-2-oxoacetic acid?
2-[carboxymethyl-[3-[4-(dimethylamino)phenyl]propyl]amino]-2-oxoacetic acid has a molecular weight of 308.33 g/mol, XLogP of 0.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[3-[4-(dimethylamino)phenyl]propyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 45272507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).