2-(1-amino-7-fluoro-2,2,3-trimethylheptyl)propanedioic acid

C13H24FNO4 — CID 154117429

IUPAC2-(1-amino-7-fluoro-2,2,3-trimethylheptyl)propanedioic acid
SMILESCC(CCCCF)C(C)(C)C(N)C(C(=O)O)C(=O)O
InChIInChI=1S/C13H24FNO4/c1-8(6-4-5-7-14)13(2,3)10(15)9(11(16)17)12(18)19/h8-10H,4-7,15H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyGEFCPBSXJGTXAU-UHFFFAOYSA-N
MW277.34 g/mol
LogP1.90
Rot. Bonds9

About 2-(1-amino-7-fluoro-2,2,3-trimethylheptyl)propanedioic acid

2-(1-amino-7-fluoro-2,2,3-trimethylheptyl)propanedioic acid (PubChem CID 154117429) has the molecular formula C13H24FNO4 and a molecular weight of 277.34 g/mol. Its IUPAC name is 2-(1-amino-7-fluoro-2,2,3-trimethylheptyl)propanedioic acid.

Molecular Properties

Compound Name2-(1-amino-7-fluoro-2,2,3-trimethylheptyl)propanedioic acid
PubChem CID154117429
Molecular FormulaC13H24FNO4
Molecular Weight277.34 g/mol
Exact Mass277.17
IUPAC Name2-(1-amino-7-fluoro-2,2,3-trimethylheptyl)propanedioic acid
SMILESCC(CCCCF)C(C)(C)C(N)C(C(=O)O)C(=O)O
InChIInChI=1S/C13H24FNO4/c1-8(6-4-5-7-14)13(2,3)10(15)9(11(16)17)12(18)19/h8-10H,4-7,15H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyGEFCPBSXJGTXAU-UHFFFAOYSA-N
XLogP1.90
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-7-fluoro-2,2,3-trimethylheptyl)propanedioic acid?
The IUPAC name of 2-(1-amino-7-fluoro-2,2,3-trimethylheptyl)propanedioic acid (CID 154117429) is 2-(1-amino-7-fluoro-2,2,3-trimethylheptyl)propanedioic acid.
What is the SMILES notation for 2-(1-amino-7-fluoro-2,2,3-trimethylheptyl)propanedioic acid?
The canonical SMILES for 2-(1-amino-7-fluoro-2,2,3-trimethylheptyl)propanedioic acid is CC(CCCCF)C(C)(C)C(N)C(C(=O)O)C(=O)O.
What is the InChIKey of 2-(1-amino-7-fluoro-2,2,3-trimethylheptyl)propanedioic acid?
The InChIKey is GEFCPBSXJGTXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24FNO4/c1-8(6-4-5-7-14)13(2,3)10(15)9(11(16)17)12(18)19/h8-10H,4-7,15H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-(1-amino-7-fluoro-2,2,3-trimethylheptyl)propanedioic acid?
2-(1-amino-7-fluoro-2,2,3-trimethylheptyl)propanedioic acid has a molecular weight of 277.34 g/mol, XLogP of 1.90, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-7-fluoro-2,2,3-trimethylheptyl)propanedioic acid is sourced from PubChem (CID 154117429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).