(2S)-7,7-difluoro-2-[methyl(pent-4-enoyl)amino]heptanoic acid

C13H21F2NO3 — CID 142490689

IUPAC(2S)-7,7-difluoro-2-[methyl(pent-4-enoyl)amino]heptanoic acid
SMILESC=CCCC(=O)N(C)[C@@H](CCCCC(F)F)C(=O)O
InChIInChI=1S/C13H21F2NO3/c1-3-4-9-12(17)16(2)10(13(18)19)7-5-6-8-11(14)15/h3,10-11H,1,4-9H2,2H3,(H,18,19)/t10-/m0/s1
InChIKeyLHNHXIACXNGAHK-JTQLQIEISA-N
MW277.31 g/mol
LogP2.69
Rot. Bonds10

About (2S)-7,7-difluoro-2-[methyl(pent-4-enoyl)amino]heptanoic acid

(2S)-7,7-difluoro-2-[methyl(pent-4-enoyl)amino]heptanoic acid (PubChem CID 142490689) has the molecular formula C13H21F2NO3 and a molecular weight of 277.31 g/mol. Its IUPAC name is (2S)-7,7-difluoro-2-[methyl(pent-4-enoyl)amino]heptanoic acid.

Molecular Properties

Compound Name(2S)-7,7-difluoro-2-[methyl(pent-4-enoyl)amino]heptanoic acid
PubChem CID142490689
Molecular FormulaC13H21F2NO3
Molecular Weight277.31 g/mol
Exact Mass277.15
IUPAC Name(2S)-7,7-difluoro-2-[methyl(pent-4-enoyl)amino]heptanoic acid
SMILESC=CCCC(=O)N(C)[C@@H](CCCCC(F)F)C(=O)O
InChIInChI=1S/C13H21F2NO3/c1-3-4-9-12(17)16(2)10(13(18)19)7-5-6-8-11(14)15/h3,10-11H,1,4-9H2,2H3,(H,18,19)/t10-/m0/s1
InChIKeyLHNHXIACXNGAHK-JTQLQIEISA-N
XLogP2.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-7,7-difluoro-2-[methyl(pent-4-enoyl)amino]heptanoic acid?
The IUPAC name of (2S)-7,7-difluoro-2-[methyl(pent-4-enoyl)amino]heptanoic acid (CID 142490689) is (2S)-7,7-difluoro-2-[methyl(pent-4-enoyl)amino]heptanoic acid.
What is the SMILES notation for (2S)-7,7-difluoro-2-[methyl(pent-4-enoyl)amino]heptanoic acid?
The canonical SMILES for (2S)-7,7-difluoro-2-[methyl(pent-4-enoyl)amino]heptanoic acid is C=CCCC(=O)N(C)[C@@H](CCCCC(F)F)C(=O)O.
What is the InChIKey of (2S)-7,7-difluoro-2-[methyl(pent-4-enoyl)amino]heptanoic acid?
The InChIKey is LHNHXIACXNGAHK-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21F2NO3/c1-3-4-9-12(17)16(2)10(13(18)19)7-5-6-8-11(14)15/h3,10-11H,1,4-9H2,2H3,(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-7,7-difluoro-2-[methyl(pent-4-enoyl)amino]heptanoic acid?
(2S)-7,7-difluoro-2-[methyl(pent-4-enoyl)amino]heptanoic acid has a molecular weight of 277.31 g/mol, XLogP of 2.69, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7,7-difluoro-2-[methyl(pent-4-enoyl)amino]heptanoic acid is sourced from PubChem (CID 142490689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).