4-amino-2-(2,3-dihydroxypropyl)benzoic acid;tridecanedioic acid

C₂₃H₃₇NO₈ — CID 174562395

About 4-amino-2-(2,3-dihydroxypropyl)benzoic acid;tridecanedioic acid

4-amino-2-(2,3-dihydroxypropyl)benzoic acid;tridecanedioic acid (PubChem CID 174562395) has the molecular formula C₂₃H₃₇NO₈ and a molecular weight of 455.55 g/mol. Its IUPAC name is 4-amino-2-(2,3-dihydroxypropyl)benzoic acid;tridecanedioic acid.

Molecular Properties

• Compound Name: 4-amino-2-(2,3-dihydroxypropyl)benzoic acid;tridecanedioic acid
• PubChem CID: 174562395
• Molecular Formula: C₂₃H₃₇NO₈
• Molecular Weight: 455.55 g/mol
• Exact Mass: 455.25
• IUPAC Name: 4-amino-2-(2,3-dihydroxypropyl)benzoic acid;tridecanedioic acid
• SMILES: Nc1ccc(C(=O)O)c(CC(O)CO)c1.O=C(O)CCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C13H24O4.C10H13NO4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17;11-7-1-2-9(10(14)15)6(3-7)4-8(13)5-12/h1-11H2,(H,14,15)(H,16,17);1-3,8,12-13H,4-5,11H2,(H,14,15)
• InChIKey: LEBISNHDASOOBN-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 178.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.55
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2,3-dihydroxypropyl)benzoic acid;tridecanedioic acid?

The IUPAC name of 4-amino-2-(2,3-dihydroxypropyl)benzoic acid;tridecanedioic acid (CID 174562395) is 4-amino-2-(2,3-dihydroxypropyl)benzoic acid;tridecanedioic acid.

What is the SMILES notation for 4-amino-2-(2,3-dihydroxypropyl)benzoic acid;tridecanedioic acid?

The canonical SMILES for 4-amino-2-(2,3-dihydroxypropyl)benzoic acid;tridecanedioic acid is Nc1ccc(C(=O)O)c(CC(O)CO)c1.O=C(O)CCCCCCCCCCCC(=O)O.

What is the InChIKey of 4-amino-2-(2,3-dihydroxypropyl)benzoic acid;tridecanedioic acid?

The InChIKey is LEBISNHDASOOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4.C10H13NO4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17;11-7-1-2-9(10(14)15)6(3-7)4-8(13)5-12/h1-11H2,(H,14,15)(H,16,17);1-3,8,12-13H,4-5,11H2,(H,14,15).

What are the key properties of 4-amino-2-(2,3-dihydroxypropyl)benzoic acid;tridecanedioic acid?

4-amino-2-(2,3-dihydroxypropyl)benzoic acid;tridecanedioic acid has a molecular weight of 455.55 g/mol, XLogP of 3.31, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-(2,3-dihydroxypropyl)benzoic acid;tridecanedioic acid is sourced from PubChem (CID 174562395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174562395 — identifiers, structure, computed properties (public domain)

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