2-[carboxymethyl-[N-(2-ethylbutanoyl)anilino]amino]acetic acid

C16H22N2O5 — CID 54136841

IUPAC2-[carboxymethyl-[N-(2-ethylbutanoyl)anilino]amino]acetic acid
SMILESCCC(CC)C(=O)N(c1ccccc1)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C16H22N2O5/c1-3-12(4-2)16(23)18(13-8-6-5-7-9-13)17(10-14(19)20)11-15(21)22/h5-9,12H,3-4,10-11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyNYHWISYWBHJBCK-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.84
Rot. Bonds9

About 2-[carboxymethyl-[N-(2-ethylbutanoyl)anilino]amino]acetic acid

2-[carboxymethyl-[N-(2-ethylbutanoyl)anilino]amino]acetic acid (PubChem CID 54136841) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-[carboxymethyl-[N-(2-ethylbutanoyl)anilino]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[N-(2-ethylbutanoyl)anilino]amino]acetic acid
PubChem CID54136841
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name2-[carboxymethyl-[N-(2-ethylbutanoyl)anilino]amino]acetic acid
SMILESCCC(CC)C(=O)N(c1ccccc1)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C16H22N2O5/c1-3-12(4-2)16(23)18(13-8-6-5-7-9-13)17(10-14(19)20)11-15(21)22/h5-9,12H,3-4,10-11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyNYHWISYWBHJBCK-UHFFFAOYSA-N
XLogP1.84
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[carboxymethyl-[N-(2-ethylbutanoyl)anilino]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[N-(2-ethylbutanoyl)anilino]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[N-(2-ethylbutanoyl)anilino]amino]acetic acid (CID 54136841) is 2-[carboxymethyl-[N-(2-ethylbutanoyl)anilino]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[N-(2-ethylbutanoyl)anilino]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[N-(2-ethylbutanoyl)anilino]amino]acetic acid is CCC(CC)C(=O)N(c1ccccc1)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl-[N-(2-ethylbutanoyl)anilino]amino]acetic acid?
The InChIKey is NYHWISYWBHJBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-3-12(4-2)16(23)18(13-8-6-5-7-9-13)17(10-14(19)20)11-15(21)22/h5-9,12H,3-4,10-11H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-[carboxymethyl-[N-(2-ethylbutanoyl)anilino]amino]acetic acid?
2-[carboxymethyl-[N-(2-ethylbutanoyl)anilino]amino]acetic acid has a molecular weight of 322.36 g/mol, XLogP of 1.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[N-(2-ethylbutanoyl)anilino]amino]acetic acid is sourced from PubChem (CID 54136841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).