(2S)-2-[(8-azaspiro[4.5]decane-8-carbonylamino)methyl]-4,4-difluoro-5-phenylpentanoic acid

C22H30F2N2O3 — CID 151805238

IUPAC(2S)-2-[(8-azaspiro[4.5]decane-8-carbonylamino)methyl]-4,4-difluoro-5-phenylpentanoic acid
SMILESO=C(O)[C@H](CNC(=O)N1CCC2(CCCC2)CC1)CC(F)(F)Cc1ccccc1
InChIInChI=1S/C22H30F2N2O3/c23-22(24,14-17-6-2-1-3-7-17)15-18(19(27)28)16-25-20(29)26-12-10-21(11-13-26)8-4-5-9-21/h1-3,6-7,18H,4-5,8-16H2,(H,25,29)(H,27,28)/t18-/m0/s1
InChIKeyRZLUCOUSOORNEG-SFHVURJKSA-N
MW408.49 g/mol
LogP4.32
Rot. Bonds7

About (2S)-2-[(8-azaspiro[4.5]decane-8-carbonylamino)methyl]-4,4-difluoro-5-phenylpentanoic acid

(2S)-2-[(8-azaspiro[4.5]decane-8-carbonylamino)methyl]-4,4-difluoro-5-phenylpentanoic acid (PubChem CID 151805238) has the molecular formula C22H30F2N2O3 and a molecular weight of 408.49 g/mol. Its IUPAC name is (2S)-2-[(8-azaspiro[4.5]decane-8-carbonylamino)methyl]-4,4-difluoro-5-phenylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(8-azaspiro[4.5]decane-8-carbonylamino)methyl]-4,4-difluoro-5-phenylpentanoic acid
PubChem CID151805238
Molecular FormulaC22H30F2N2O3
Molecular Weight408.49 g/mol
Exact Mass408.22
IUPAC Name(2S)-2-[(8-azaspiro[4.5]decane-8-carbonylamino)methyl]-4,4-difluoro-5-phenylpentanoic acid
SMILESO=C(O)[C@H](CNC(=O)N1CCC2(CCCC2)CC1)CC(F)(F)Cc1ccccc1
InChIInChI=1S/C22H30F2N2O3/c23-22(24,14-17-6-2-1-3-7-17)15-18(19(27)28)16-25-20(29)26-12-10-21(11-13-26)8-4-5-9-21/h1-3,6-7,18H,4-5,8-16H2,(H,25,29)(H,27,28)/t18-/m0/s1
InChIKeyRZLUCOUSOORNEG-SFHVURJKSA-N
XLogP4.32
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[(8-azaspiro[4.5]decane-8-carbonylamino)methyl]-4,4-difluoro-5-phenylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-7-azaspiro[3.5]nonane-7-carboxamide
CID 76654316
N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxamide
CID 70309854
N-[1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-5-azaspiro[2.5]octane-5-carboxamide
CID 76654299
1-(8-azaspiro[4.5]decan-8-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107029334
N-[(2S)-1-amino-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-7-cyclopropyl-2,7-diazaspiro[3.5]nonane-2-carboxamide
CID 70306655
2-anilino-1-(3-azaspiro[5.5]undecan-3-yl)ethanone;hydrochloride
CID 119768979
(2S)-2-[(8-azaspiro[4.5]decan-8-ylsulfonylamino)methyl]-4,4-difluoropentanoic acid
CID 150899093
N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxo-6-phenylhexan-3-yl]-7-methyl-2,7-diazaspiro[3.5]nonane-2-carboxamide
CID 58054723
4,4-dimethyl-2-[(morpholine-4-carbonylamino)methyl]pentanoic acid
CID 107473765
2-(6-azaspiro[2.5]octane-6-carbonylamino)-4,4-difluoro-5-phenylhexanoic acid
CID 66661098
(2S)-4-(3-azaspiro[5.5]undecane-3-carbonylamino)-2-hydroxybutanoic acid
CID 107839771
4-(8-azaspiro[4.5]decane-8-carbonylamino)-3-methoxybutanoic acid
CID 103159355

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(8-azaspiro[4.5]decane-8-carbonylamino)methyl]-4,4-difluoro-5-phenylpentanoic acid?
The IUPAC name of (2S)-2-[(8-azaspiro[4.5]decane-8-carbonylamino)methyl]-4,4-difluoro-5-phenylpentanoic acid (CID 151805238) is (2S)-2-[(8-azaspiro[4.5]decane-8-carbonylamino)methyl]-4,4-difluoro-5-phenylpentanoic acid.
What is the SMILES notation for (2S)-2-[(8-azaspiro[4.5]decane-8-carbonylamino)methyl]-4,4-difluoro-5-phenylpentanoic acid?
The canonical SMILES for (2S)-2-[(8-azaspiro[4.5]decane-8-carbonylamino)methyl]-4,4-difluoro-5-phenylpentanoic acid is O=C(O)[C@H](CNC(=O)N1CCC2(CCCC2)CC1)CC(F)(F)Cc1ccccc1.
What is the InChIKey of (2S)-2-[(8-azaspiro[4.5]decane-8-carbonylamino)methyl]-4,4-difluoro-5-phenylpentanoic acid?
The InChIKey is RZLUCOUSOORNEG-SFHVURJKSA-N. The full InChI is InChI=1S/C22H30F2N2O3/c23-22(24,14-17-6-2-1-3-7-17)15-18(19(27)28)16-25-20(29)26-12-10-21(11-13-26)8-4-5-9-21/h1-3,6-7,18H,4-5,8-16H2,(H,25,29)(H,27,28)/t18-/m0/s1.
What are the key properties of (2S)-2-[(8-azaspiro[4.5]decane-8-carbonylamino)methyl]-4,4-difluoro-5-phenylpentanoic acid?
(2S)-2-[(8-azaspiro[4.5]decane-8-carbonylamino)methyl]-4,4-difluoro-5-phenylpentanoic acid has a molecular weight of 408.49 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(8-azaspiro[4.5]decane-8-carbonylamino)methyl]-4,4-difluoro-5-phenylpentanoic acid is sourced from PubChem (CID 151805238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).