Pentetic acid

C₁₄H₂₃N₃O₁₀ — CID 3053

About Pentetic acid

Pentetic acid (PubChem CID 3053) has the molecular formula C₁₄H₂₃N₃O₁₀ and a molecular weight of 393.35 g/mol. Its IUPAC name is 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: Pentetic acid
• PubChem CID: 3053
• Molecular Formula: C₁₄H₂₃N₃O₁₀
• Molecular Weight: 393.35 g/mol
• Exact Mass: 393.14
• IUPAC Name: 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
• SMILES: O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)
• InChIKey: QPCDCPDFJACHGM-UHFFFAOYSA-N
• XLogP: -2.68
• TPSA: 196.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.35
LogP ≤ 5	-2.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of Pentetic acid?

The IUPAC name of Pentetic acid (CID 3053) is 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.

What is the SMILES notation for Pentetic acid?

The canonical SMILES for Pentetic acid is O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O.

What is the InChIKey of Pentetic acid?

The InChIKey is QPCDCPDFJACHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27).

What are the key properties of Pentetic acid?

Pentetic acid has a molecular weight of 393.35 g/mol, XLogP of -2.68, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Pentetic acid is sourced from PubChem (CID 3053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3053 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2092 — approved-drug record (CC BY-SA 4.0)

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