sodium 5-amino-2-(difluoromethyl)pentanoic acid

C6H10F2NNaO2 — CID 58857121

IUPACsodium 5-amino-2-(difluoromethyl)pentanoic acid
SMILESNCCC[C-](C(=O)O)C(F)F.[Na+]
InChIInChI=1S/C6H10F2NO2.Na/c7-5(8)4(6(10)11)2-1-3-9;/h5H,1-3,9H2,(H,10,11);/q-1;+1
InChIKeyPSKVVRLLERBVSL-UHFFFAOYSA-N
MW189.14 g/mol
LogP-2.35
Rot. Bonds5

About sodium 5-amino-2-(difluoromethyl)pentanoic acid

sodium 5-amino-2-(difluoromethyl)pentanoic acid (PubChem CID 58857121) has the molecular formula C6H10F2NNaO2 and a molecular weight of 189.14 g/mol. Its IUPAC name is sodium 5-amino-2-(difluoromethyl)pentanoic acid.

Molecular Properties

Compound Namesodium 5-amino-2-(difluoromethyl)pentanoic acid
PubChem CID58857121
Molecular FormulaC6H10F2NNaO2
Molecular Weight189.14 g/mol
Exact Mass189.06
IUPAC Namesodium 5-amino-2-(difluoromethyl)pentanoic acid
SMILESNCCC[C-](C(=O)O)C(F)F.[Na+]
InChIInChI=1S/C6H10F2NO2.Na/c7-5(8)4(6(10)11)2-1-3-9;/h5H,1-3,9H2,(H,10,11);/q-1;+1
InChIKeyPSKVVRLLERBVSL-UHFFFAOYSA-N
XLogP-2.35
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.14
LogP ≤ 5-2.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 5-amino-2-(difluoromethyl)pentanoic acid?
The IUPAC name of sodium 5-amino-2-(difluoromethyl)pentanoic acid (CID 58857121) is sodium 5-amino-2-(difluoromethyl)pentanoic acid.
What is the SMILES notation for sodium 5-amino-2-(difluoromethyl)pentanoic acid?
The canonical SMILES for sodium 5-amino-2-(difluoromethyl)pentanoic acid is NCCC[C-](C(=O)O)C(F)F.[Na+].
What is the InChIKey of sodium 5-amino-2-(difluoromethyl)pentanoic acid?
The InChIKey is PSKVVRLLERBVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F2NO2.Na/c7-5(8)4(6(10)11)2-1-3-9;/h5H,1-3,9H2,(H,10,11);/q-1;+1.
What are the key properties of sodium 5-amino-2-(difluoromethyl)pentanoic acid?
sodium 5-amino-2-(difluoromethyl)pentanoic acid has a molecular weight of 189.14 g/mol, XLogP of -2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-amino-2-(difluoromethyl)pentanoic acid is sourced from PubChem (CID 58857121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).