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

C14H18N2O5 — CID 45273378

IUPAC2-[carboxymethyl-[2-[4-(dimethylamino)phenyl]ethyl]amino]-2-oxoacetic acid
SMILESCN(C)c1ccc(CCN(CC(=O)O)C(=O)C(=O)O)cc1
InChIInChI=1S/C14H18N2O5/c1-15(2)11-5-3-10(4-6-11)7-8-16(9-12(17)18)13(19)14(20)21/h3-6H,7-9H2,1-2H3,(H,17,18)(H,20,21)
InChIKeySJTLDMXZVXJUBS-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.29
Rot. Bonds6

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

2-[carboxymethyl-[2-[4-(dimethylamino)phenyl]ethyl]amino]-2-oxoacetic acid (PubChem CID 45273378) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-[4-(dimethylamino)phenyl]ethyl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[2-[4-(dimethylamino)phenyl]ethyl]amino]-2-oxoacetic acid
PubChem CID45273378
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name2-[carboxymethyl-[2-[4-(dimethylamino)phenyl]ethyl]amino]-2-oxoacetic acid
SMILESCN(C)c1ccc(CCN(CC(=O)O)C(=O)C(=O)O)cc1
InChIInChI=1S/C14H18N2O5/c1-15(2)11-5-3-10(4-6-11)7-8-16(9-12(17)18)13(19)14(20)21/h3-6H,7-9H2,1-2H3,(H,17,18)(H,20,21)
InChIKeySJTLDMXZVXJUBS-UHFFFAOYSA-N
XLogP0.29
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.29
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-[2-[4-(dimethylamino)phenyl]ethyl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[carboxymethyl-[2-[4-(dimethylamino)phenyl]ethyl]amino]-2-oxoacetic acid (CID 45273378) is 2-[carboxymethyl-[2-[4-(dimethylamino)phenyl]ethyl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[carboxymethyl-[2-[4-(dimethylamino)phenyl]ethyl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[carboxymethyl-[2-[4-(dimethylamino)phenyl]ethyl]amino]-2-oxoacetic acid is CN(C)c1ccc(CCN(CC(=O)O)C(=O)C(=O)O)cc1.
What is the InChIKey of 2-[carboxymethyl-[2-[4-(dimethylamino)phenyl]ethyl]amino]-2-oxoacetic acid?
The InChIKey is SJTLDMXZVXJUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-15(2)11-5-3-10(4-6-11)7-8-16(9-12(17)18)13(19)14(20)21/h3-6H,7-9H2,1-2H3,(H,17,18)(H,20,21).
What are the key properties of 2-[carboxymethyl-[2-[4-(dimethylamino)phenyl]ethyl]amino]-2-oxoacetic acid?
2-[carboxymethyl-[2-[4-(dimethylamino)phenyl]ethyl]amino]-2-oxoacetic acid has a molecular weight of 294.31 g/mol, XLogP of 0.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[2-[4-(dimethylamino)phenyl]ethyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 45273378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).