(3S)-2-[(2S)-2-acetamido-3-methylbutanoyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylic acid

C17H26F2N2O4 — CID 147695480

IUPAC(3S)-2-[(2S)-2-acetamido-3-methylbutanoyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylic acid
SMILESCC(=O)N[C@H](C(=O)N1CC2(CCC(F)(F)CC2)C[C@H]1C(=O)O)C(C)C
InChIInChI=1S/C17H26F2N2O4/c1-10(2)13(20-11(3)22)14(23)21-9-16(8-12(21)15(24)25)4-6-17(18,19)7-5-16/h10,12-13H,4-9H2,1-3H3,(H,20,22)(H,24,25)/t12-,13-/m0/s1
InChIKeyGRUVOERUOQYGEB-STQMWFEESA-N
MW360.40 g/mol
LogP2.03
Rot. Bonds4

About (3S)-2-[(2S)-2-acetamido-3-methylbutanoyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylic acid

(3S)-2-[(2S)-2-acetamido-3-methylbutanoyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylic acid (PubChem CID 147695480) has the molecular formula C17H26F2N2O4 and a molecular weight of 360.40 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-acetamido-3-methylbutanoyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(2S)-2-acetamido-3-methylbutanoyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylic acid
PubChem CID147695480
Molecular FormulaC17H26F2N2O4
Molecular Weight360.40 g/mol
Exact Mass360.19
IUPAC Name(3S)-2-[(2S)-2-acetamido-3-methylbutanoyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylic acid
SMILESCC(=O)N[C@H](C(=O)N1CC2(CCC(F)(F)CC2)C[C@H]1C(=O)O)C(C)C
InChIInChI=1S/C17H26F2N2O4/c1-10(2)13(20-11(3)22)14(23)21-9-16(8-12(21)15(24)25)4-6-17(18,19)7-5-16/h10,12-13H,4-9H2,1-3H3,(H,20,22)(H,24,25)/t12-,13-/m0/s1
InChIKeyGRUVOERUOQYGEB-STQMWFEESA-N
XLogP2.03
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-2-acetamido-3-methylbutanoyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-2-[(2S)-2-acetamido-3-methylbutanoyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylic acid (CID 147695480) is (3S)-2-[(2S)-2-acetamido-3-methylbutanoyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(2S)-2-acetamido-3-methylbutanoyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(2S)-2-acetamido-3-methylbutanoyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylic acid is CC(=O)N[C@H](C(=O)N1CC2(CCC(F)(F)CC2)C[C@H]1C(=O)O)C(C)C.
What is the InChIKey of (3S)-2-[(2S)-2-acetamido-3-methylbutanoyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is GRUVOERUOQYGEB-STQMWFEESA-N. The full InChI is InChI=1S/C17H26F2N2O4/c1-10(2)13(20-11(3)22)14(23)21-9-16(8-12(21)15(24)25)4-6-17(18,19)7-5-16/h10,12-13H,4-9H2,1-3H3,(H,20,22)(H,24,25)/t12-,13-/m0/s1.
What are the key properties of (3S)-2-[(2S)-2-acetamido-3-methylbutanoyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylic acid?
(3S)-2-[(2S)-2-acetamido-3-methylbutanoyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 360.40 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S)-2-acetamido-3-methylbutanoyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 147695480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).