6-[2-[3-(4-methylphenyl)propanoylamino]acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid

C20H26N2O4 — CID 119175164

IUPAC6-[2-[3-(4-methylphenyl)propanoylamino]acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCc1ccc(CCC(=O)NCC(=O)N2CCC3(CC2)CC3C(=O)O)cc1
InChIInChI=1S/C20H26N2O4/c1-14-2-4-15(5-3-14)6-7-17(23)21-13-18(24)22-10-8-20(9-11-22)12-16(20)19(25)26/h2-5,16H,6-13H2,1H3,(H,21,23)(H,25,26)
InChIKeyNURITRMHZOEEFE-UHFFFAOYSA-N
MW358.44 g/mol
LogP1.76
Rot. Bonds6

About 6-[2-[3-(4-methylphenyl)propanoylamino]acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid

6-[2-[3-(4-methylphenyl)propanoylamino]acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119175164) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 6-[2-[3-(4-methylphenyl)propanoylamino]acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[3-(4-methylphenyl)propanoylamino]acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID119175164
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name6-[2-[3-(4-methylphenyl)propanoylamino]acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCc1ccc(CCC(=O)NCC(=O)N2CCC3(CC2)CC3C(=O)O)cc1
InChIInChI=1S/C20H26N2O4/c1-14-2-4-15(5-3-14)6-7-17(23)21-13-18(24)22-10-8-20(9-11-22)12-16(20)19(25)26/h2-5,16H,6-13H2,1H3,(H,21,23)(H,25,26)
InChIKeyNURITRMHZOEEFE-UHFFFAOYSA-N
XLogP1.76
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-4-carboxylic acid
CID 119166509
N-[2-(azetidin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)propanamide
CID 60610713
6-[2-(3,3-dimethylbutanoylamino)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175390
N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride
CID 120806432
6-[3-(4-ethoxyphenyl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174466
N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride
CID 120657952
N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)propanamide
CID 119379387
(2R,3R)-2-methyl-1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-3-carboxylic acid
CID 122115743
(2S)-6-[3-(4-methylphenyl)propanoyl]-N-[(6-methyl-2-pyridinyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42165697
3-(4-methylphenyl)-1-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one
CID 45176521
2-[3-(4-methylphenyl)propanoylamino]acetic acid
CID 43354539
6-[2-(2,5-dimethylphenyl)sulfanylacetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174371

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-(4-methylphenyl)propanoylamino]acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-[2-[3-(4-methylphenyl)propanoylamino]acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119175164) is 6-[2-[3-(4-methylphenyl)propanoylamino]acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-[2-[3-(4-methylphenyl)propanoylamino]acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-[2-[3-(4-methylphenyl)propanoylamino]acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid is Cc1ccc(CCC(=O)NCC(=O)N2CCC3(CC2)CC3C(=O)O)cc1.
What is the InChIKey of 6-[2-[3-(4-methylphenyl)propanoylamino]acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is NURITRMHZOEEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-14-2-4-15(5-3-14)6-7-17(23)21-13-18(24)22-10-8-20(9-11-22)12-16(20)19(25)26/h2-5,16H,6-13H2,1H3,(H,21,23)(H,25,26).
What are the key properties of 6-[2-[3-(4-methylphenyl)propanoylamino]acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
6-[2-[3-(4-methylphenyl)propanoylamino]acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 358.44 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-(4-methylphenyl)propanoylamino]acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119175164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).