2,2-bis(3-aminopropyl)propanedioic acid

C9H18N2O4 — CID 19427170

IUPAC2,2-bis(3-aminopropyl)propanedioic acid
SMILESNCCCC(CCCN)(C(=O)O)C(=O)O
InChIInChI=1S/C9H18N2O4/c10-5-1-3-9(7(12)13,8(14)15)4-2-6-11/h1-6,10-11H2,(H,12,13)(H,14,15)
InChIKeyJKGLBSBLOPNAJD-UHFFFAOYSA-N
MW218.25 g/mol
LogP-0.38
Rot. Bonds8

About 2,2-bis(3-aminopropyl)propanedioic acid

2,2-bis(3-aminopropyl)propanedioic acid (PubChem CID 19427170) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is 2,2-bis(3-aminopropyl)propanedioic acid.

Molecular Properties

Compound Name2,2-bis(3-aminopropyl)propanedioic acid
PubChem CID19427170
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Name2,2-bis(3-aminopropyl)propanedioic acid
SMILESNCCCC(CCCN)(C(=O)O)C(=O)O
InChIInChI=1S/C9H18N2O4/c10-5-1-3-9(7(12)13,8(14)15)4-2-6-11/h1-6,10-11H2,(H,12,13)(H,14,15)
InChIKeyJKGLBSBLOPNAJD-UHFFFAOYSA-N
XLogP-0.38
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-0.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(3-aminopropyl)propanedioic acid?
The IUPAC name of 2,2-bis(3-aminopropyl)propanedioic acid (CID 19427170) is 2,2-bis(3-aminopropyl)propanedioic acid.
What is the SMILES notation for 2,2-bis(3-aminopropyl)propanedioic acid?
The canonical SMILES for 2,2-bis(3-aminopropyl)propanedioic acid is NCCCC(CCCN)(C(=O)O)C(=O)O.
What is the InChIKey of 2,2-bis(3-aminopropyl)propanedioic acid?
The InChIKey is JKGLBSBLOPNAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4/c10-5-1-3-9(7(12)13,8(14)15)4-2-6-11/h1-6,10-11H2,(H,12,13)(H,14,15).
What are the key properties of 2,2-bis(3-aminopropyl)propanedioic acid?
2,2-bis(3-aminopropyl)propanedioic acid has a molecular weight of 218.25 g/mol, XLogP of -0.38, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(3-aminopropyl)propanedioic acid is sourced from PubChem (CID 19427170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).