4-(2-carboxyethylamino)-3-indazol-1-ylbutanoic acid

C14H17N3O4 — CID 67686031

IUPAC4-(2-carboxyethylamino)-3-indazol-1-ylbutanoic acid
SMILESO=C(O)CCNCC(CC(=O)O)n1ncc2ccccc21
InChIInChI=1S/C14H17N3O4/c18-13(19)5-6-15-9-11(7-14(20)21)17-12-4-2-1-3-10(12)8-16-17/h1-4,8,11,15H,5-7,9H2,(H,18,19)(H,20,21)
InChIKeyONMQJQKPEQLVST-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.12
Rot. Bonds8

About 4-(2-carboxyethylamino)-3-indazol-1-ylbutanoic acid

4-(2-carboxyethylamino)-3-indazol-1-ylbutanoic acid (PubChem CID 67686031) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 4-(2-carboxyethylamino)-3-indazol-1-ylbutanoic acid.

Molecular Properties

Compound Name4-(2-carboxyethylamino)-3-indazol-1-ylbutanoic acid
PubChem CID67686031
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name4-(2-carboxyethylamino)-3-indazol-1-ylbutanoic acid
SMILESO=C(O)CCNCC(CC(=O)O)n1ncc2ccccc21
InChIInChI=1S/C14H17N3O4/c18-13(19)5-6-15-9-11(7-14(20)21)17-12-4-2-1-3-10(12)8-16-17/h1-4,8,11,15H,5-7,9H2,(H,18,19)(H,20,21)
InChIKeyONMQJQKPEQLVST-UHFFFAOYSA-N
XLogP1.12
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxyethylamino)-3-indazol-1-ylbutanoic acid?
The IUPAC name of 4-(2-carboxyethylamino)-3-indazol-1-ylbutanoic acid (CID 67686031) is 4-(2-carboxyethylamino)-3-indazol-1-ylbutanoic acid.
What is the SMILES notation for 4-(2-carboxyethylamino)-3-indazol-1-ylbutanoic acid?
The canonical SMILES for 4-(2-carboxyethylamino)-3-indazol-1-ylbutanoic acid is O=C(O)CCNCC(CC(=O)O)n1ncc2ccccc21.
What is the InChIKey of 4-(2-carboxyethylamino)-3-indazol-1-ylbutanoic acid?
The InChIKey is ONMQJQKPEQLVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c18-13(19)5-6-15-9-11(7-14(20)21)17-12-4-2-1-3-10(12)8-16-17/h1-4,8,11,15H,5-7,9H2,(H,18,19)(H,20,21).
What are the key properties of 4-(2-carboxyethylamino)-3-indazol-1-ylbutanoic acid?
4-(2-carboxyethylamino)-3-indazol-1-ylbutanoic acid has a molecular weight of 291.31 g/mol, XLogP of 1.12, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyethylamino)-3-indazol-1-ylbutanoic acid is sourced from PubChem (CID 67686031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).