6-[2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid

C20H24F2N2O4 — CID 119174772

IUPAC6-[2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCC(C)C(NC(=O)c1c(F)cccc1F)C(=O)N1CCC2(CC1)CC2C(=O)O
InChIInChI=1S/C20H24F2N2O4/c1-11(2)16(23-17(25)15-13(21)4-3-5-14(15)22)18(26)24-8-6-20(7-9-24)10-12(20)19(27)28/h3-5,11-12,16H,6-10H2,1-2H3,(H,23,25)(H,27,28)
InChIKeyAJYOELZOCLFWIJ-UHFFFAOYSA-N
MW394.42 g/mol
LogP2.43
Rot. Bonds5

About 6-[2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid

6-[2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119174772) has the molecular formula C20H24F2N2O4 and a molecular weight of 394.42 g/mol. Its IUPAC name is 6-[2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID119174772
Molecular FormulaC20H24F2N2O4
Molecular Weight394.42 g/mol
Exact Mass394.17
IUPAC Name6-[2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCC(C)C(NC(=O)c1c(F)cccc1F)C(=O)N1CCC2(CC1)CC2C(=O)O
InChIInChI=1S/C20H24F2N2O4/c1-11(2)16(23-17(25)15-13(21)4-3-5-14(15)22)18(26)24-8-6-20(7-9-24)10-12(20)19(27)28/h3-5,11-12,16H,6-10H2,1-2H3,(H,23,25)(H,27,28)
InChIKeyAJYOELZOCLFWIJ-UHFFFAOYSA-N
XLogP2.43
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-[2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid with MolForge

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Related Compounds

Proglumide
CID 4922
(2S,4R)-2-butyl-6-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid
CID 10531005
(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-[4-(methylcarbamoyl)phenyl]phenyl]hexanoic acid
CID 10554727
(2S,4R)-2-butyl-6-[4-(4-carbamoylphenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoic acid
CID 11800528
(S)-methyl 5-(4-fluorobenzamido)-6-morpholino-6-oxohexanoate
CID 117859136
4-Benzoylamino-4-pentylcarbamoyl-butyric acid
CID 44349164
(R)-proglumide
CID 6603906
Pentanoic acid, 4-((3,4-difluorobenzoyl)amino)-5-((3-methoxypropyl)pentylamino)-5-oxo-, (+-)-
CID 3066771
3-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 7042865
2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid
CID 11912373
2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid
CID 25312860
2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid
CID 28959595

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-[2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119174772) is 6-[2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-[2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-[2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid is CC(C)C(NC(=O)c1c(F)cccc1F)C(=O)N1CCC2(CC1)CC2C(=O)O.
What is the InChIKey of 6-[2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is AJYOELZOCLFWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N2O4/c1-11(2)16(23-17(25)15-13(21)4-3-5-14(15)22)18(26)24-8-6-20(7-9-24)10-12(20)19(27)28/h3-5,11-12,16H,6-10H2,1-2H3,(H,23,25)(H,27,28).
What are the key properties of 6-[2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
6-[2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 394.42 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119174772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).