(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-4-methylpentanoic acid

C11H17F2NO3 — CID 119360875

IUPAC(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C1CC(F)(F)C1)C(=O)O
InChIInChI=1S/C11H17F2NO3/c1-6(2)3-8(10(16)17)14-9(15)7-4-11(12,13)5-7/h6-8H,3-5H2,1-2H3,(H,14,15)(H,16,17)/t8-/m0/s1
InChIKeyLZBOHIDBMCLIHQ-QMMMGPOBSA-N
MW249.26 g/mol
LogP1.65
Rot. Bonds5

About (2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-4-methylpentanoic acid

(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-4-methylpentanoic acid (PubChem CID 119360875) has the molecular formula C11H17F2NO3 and a molecular weight of 249.26 g/mol. Its IUPAC name is (2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-4-methylpentanoic acid
PubChem CID119360875
Molecular FormulaC11H17F2NO3
Molecular Weight249.26 g/mol
Exact Mass249.12
IUPAC Name(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C1CC(F)(F)C1)C(=O)O
InChIInChI=1S/C11H17F2NO3/c1-6(2)3-8(10(16)17)14-9(15)7-4-11(12,13)5-7/h6-8H,3-5H2,1-2H3,(H,14,15)(H,16,17)/t8-/m0/s1
InChIKeyLZBOHIDBMCLIHQ-QMMMGPOBSA-N
XLogP1.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-4-methylpentanoic acid (CID 119360875) is (2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)C1CC(F)(F)C1)C(=O)O.
What is the InChIKey of (2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-4-methylpentanoic acid?
The InChIKey is LZBOHIDBMCLIHQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H17F2NO3/c1-6(2)3-8(10(16)17)14-9(15)7-4-11(12,13)5-7/h6-8H,3-5H2,1-2H3,(H,14,15)(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-4-methylpentanoic acid?
(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-4-methylpentanoic acid has a molecular weight of 249.26 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 119360875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).