(2S)-2-[3-oxo-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid

C20H26N2O4 — CID 97134904

IUPAC(2S)-2-[3-oxo-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
SMILESC[C@@H](C(=O)O)N1CC2(CCC1=O)CCN(C(=O)Cc1ccccc1)CC2
InChIInChI=1S/C20H26N2O4/c1-15(19(25)26)22-14-20(8-7-17(22)23)9-11-21(12-10-20)18(24)13-16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3,(H,25,26)/t15-/m0/s1
InChIKeyKYOYTSWPMXABDS-HNNXBMFYSA-N
MW358.44 g/mol
LogP1.93
Rot. Bonds4

About (2S)-2-[3-oxo-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid

(2S)-2-[3-oxo-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid (PubChem CID 97134904) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is (2S)-2-[3-oxo-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-oxo-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
PubChem CID97134904
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name(2S)-2-[3-oxo-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
SMILESC[C@@H](C(=O)O)N1CC2(CCC1=O)CCN(C(=O)Cc1ccccc1)CC2
InChIInChI=1S/C20H26N2O4/c1-15(19(25)26)22-14-20(8-7-17(22)23)9-11-21(12-10-20)18(24)13-16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3,(H,25,26)/t15-/m0/s1
InChIKeyKYOYTSWPMXABDS-HNNXBMFYSA-N
XLogP1.93
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[3-oxo-9-(2-pyrrolidin-1-ylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 97150258
2-[3-oxo-9-(2-pyrrolidin-1-ylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 72926901
2-[9-[(2-ethylphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 70718478
2-(3-methoxypropyl)-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72926962
(2R)-2-[9-(3-hydroxy-2-methylbenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 97117922
2-(1-methylpyrrolidin-3-yl)-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72880029
(2R)-2-[9-(3,4-difluorobenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 97129822
(2S)-2-[9-(3-methoxybenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 97124570
2-propan-2-yl-9-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72850853
(2R)-2-[9-(5-methylthiophene-3-carbonyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 97151972
2-[9-[(4-cyanophenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 72926826
(2R)-2-[9-(1-methylpyrazole-4-carbonyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 97138499

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-oxo-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid?
The IUPAC name of (2S)-2-[3-oxo-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid (CID 97134904) is (2S)-2-[3-oxo-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[3-oxo-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid?
The canonical SMILES for (2S)-2-[3-oxo-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid is C[C@@H](C(=O)O)N1CC2(CCC1=O)CCN(C(=O)Cc1ccccc1)CC2.
What is the InChIKey of (2S)-2-[3-oxo-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid?
The InChIKey is KYOYTSWPMXABDS-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-15(19(25)26)22-14-20(8-7-17(22)23)9-11-21(12-10-20)18(24)13-16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3,(H,25,26)/t15-/m0/s1.
What are the key properties of (2S)-2-[3-oxo-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid?
(2S)-2-[3-oxo-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid has a molecular weight of 358.44 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-oxo-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid is sourced from PubChem (CID 97134904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).