3-[2-(4-aminophenyl)ethylamino]-3-oxopropanoic acid

C11H14N2O3 — CID 110480212

IUPAC3-[2-(4-aminophenyl)ethylamino]-3-oxopropanoic acid
SMILESNc1ccc(CCNC(=O)CC(=O)O)cc1
InChIInChI=1S/C11H14N2O3/c12-9-3-1-8(2-4-9)5-6-13-10(14)7-11(15)16/h1-4H,5-7,12H2,(H,13,14)(H,15,16)
InChIKeyPWBIKLYSUDKKKE-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.40
Rot. Bonds5

About 3-[2-(4-aminophenyl)ethylamino]-3-oxopropanoic acid

3-[2-(4-aminophenyl)ethylamino]-3-oxopropanoic acid (PubChem CID 110480212) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-[2-(4-aminophenyl)ethylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-(4-aminophenyl)ethylamino]-3-oxopropanoic acid
PubChem CID110480212
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name3-[2-(4-aminophenyl)ethylamino]-3-oxopropanoic acid
SMILESNc1ccc(CCNC(=O)CC(=O)O)cc1
InChIInChI=1S/C11H14N2O3/c12-9-3-1-8(2-4-9)5-6-13-10(14)7-11(15)16/h1-4H,5-7,12H2,(H,13,14)(H,15,16)
InChIKeyPWBIKLYSUDKKKE-UHFFFAOYSA-N
XLogP0.40
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-[2-(4-aminophenyl)ethylamino]-6-oxohexanoic acid
CID 110483471
3-[(4-aminophenyl)methylamino]-3-oxopropanoic acid
CID 110480209
N-[2-(4-aminophenyl)ethyl]-3-phenylpropanamide
CID 39367183
3-[3-(4-aminophenyl)propanoylamino]propanoic acid
CID 113290550
3-[2-(4-cyanophenyl)ethylamino]-3-oxopropanoic acid
CID 19926322
CID 23389090
CID 23389090
N-[2-(4-aminophenyl)ethyl]-3,3,3-trifluoropropanamide;hydrochloride
CID 119548642
4-amino-N-[2-(4-aminophenyl)ethyl]benzamide
CID 110483115
N-[2-(4-aminophenyl)ethyl]-2-oxopropanamide
CID 110478416
N-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]butanamide
CID 119549004
N-[2-(4-aminophenyl)ethyl]decanamide
CID 22980985
N-[2-(4-aminophenyl)ethyl]-2-cyclobutylacetamide
CID 113265633

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-aminophenyl)ethylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[2-(4-aminophenyl)ethylamino]-3-oxopropanoic acid (CID 110480212) is 3-[2-(4-aminophenyl)ethylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-(4-aminophenyl)ethylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[2-(4-aminophenyl)ethylamino]-3-oxopropanoic acid is Nc1ccc(CCNC(=O)CC(=O)O)cc1.
What is the InChIKey of 3-[2-(4-aminophenyl)ethylamino]-3-oxopropanoic acid?
The InChIKey is PWBIKLYSUDKKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c12-9-3-1-8(2-4-9)5-6-13-10(14)7-11(15)16/h1-4H,5-7,12H2,(H,13,14)(H,15,16).
What are the key properties of 3-[2-(4-aminophenyl)ethylamino]-3-oxopropanoic acid?
3-[2-(4-aminophenyl)ethylamino]-3-oxopropanoic acid has a molecular weight of 222.24 g/mol, XLogP of 0.40, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-aminophenyl)ethylamino]-3-oxopropanoic acid is sourced from PubChem (CID 110480212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).