2-[2-(2,6-dioxaspiro[4.5]decan-9-ylcarbamoyl)phenyl]sulfanylpropanoic acid

C18H23NO5S — CID 120695926

IUPAC2-[2-(2,6-dioxaspiro[4.5]decan-9-ylcarbamoyl)phenyl]sulfanylpropanoic acid
SMILESCC(Sc1ccccc1C(=O)NC1CCOC2(CCOC2)C1)C(=O)O
InChIInChI=1S/C18H23NO5S/c1-12(17(21)22)25-15-5-3-2-4-14(15)16(20)19-13-6-8-24-18(10-13)7-9-23-11-18/h2-5,12-13H,6-11H2,1H3,(H,19,20)(H,21,22)
InChIKeyYEFTVZMYUHPYDJ-UHFFFAOYSA-N
MW365.45 g/mol
LogP2.32
Rot. Bonds5

About 2-[2-(2,6-dioxaspiro[4.5]decan-9-ylcarbamoyl)phenyl]sulfanylpropanoic acid

2-[2-(2,6-dioxaspiro[4.5]decan-9-ylcarbamoyl)phenyl]sulfanylpropanoic acid (PubChem CID 120695926) has the molecular formula C18H23NO5S and a molecular weight of 365.45 g/mol. Its IUPAC name is 2-[2-(2,6-dioxaspiro[4.5]decan-9-ylcarbamoyl)phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-(2,6-dioxaspiro[4.5]decan-9-ylcarbamoyl)phenyl]sulfanylpropanoic acid
PubChem CID120695926
Molecular FormulaC18H23NO5S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC Name2-[2-(2,6-dioxaspiro[4.5]decan-9-ylcarbamoyl)phenyl]sulfanylpropanoic acid
SMILESCC(Sc1ccccc1C(=O)NC1CCOC2(CCOC2)C1)C(=O)O
InChIInChI=1S/C18H23NO5S/c1-12(17(21)22)25-15-5-3-2-4-14(15)16(20)19-13-6-8-24-18(10-13)7-9-23-11-18/h2-5,12-13H,6-11H2,1H3,(H,19,20)(H,21,22)
InChIKeyYEFTVZMYUHPYDJ-UHFFFAOYSA-N
XLogP2.32
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-N,6-N-bis(2,6-dioxaspiro[4.5]decan-9-yl)pyridine-2,6-dicarboxamide
CID 166196304
1-[(5R,9R)-2,6-dioxaspiro[4.5]decan-9-yl]-3-(3-phenylcyclobutyl)urea
CID 124887284
5-(2,6-dioxaspiro[4.5]decan-9-ylcarbamoyl)pyrazine-2-carboxylic acid
CID 120695909
N-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-2-(thiophene-2-carbonylamino)thiophene-3-carboxamide
CID 97255662
3-[[(5S,9R)-2,6-dioxaspiro[4.5]decan-9-yl]carbamoyl]-5-methylbenzoic acid
CID 129468061
N-[(5S,9R)-2,6-dioxaspiro[4.5]decan-9-yl]-4-hydroxynaphthalene-2-carboxamide
CID 124883194
N-[(4R)-1,9-dioxaspiro[5.5]undecan-4-yl]-2,5-difluorobenzamide
CID 99972757
N-(1,9-dioxaspiro[5.5]undecan-4-yl)-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxamide
CID 162627396
2-[2-[[1-(3-methoxypropanoyl)piperidin-4-yl]carbamoyl]phenyl]sulfanylpropanoic acid
CID 120551828
2-chloro-N-[(4R)-1,9-dioxaspiro[5.5]undecan-4-yl]-4-fluorobenzamide
CID 99970364
1-(2,5-dimethylphenyl)-3-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]urea
CID 97255707
2-(2,6-dioxaspiro[4.5]decan-9-ylamino)-4-methylpentanoic acid
CID 79894126

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dioxaspiro[4.5]decan-9-ylcarbamoyl)phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-(2,6-dioxaspiro[4.5]decan-9-ylcarbamoyl)phenyl]sulfanylpropanoic acid (CID 120695926) is 2-[2-(2,6-dioxaspiro[4.5]decan-9-ylcarbamoyl)phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-(2,6-dioxaspiro[4.5]decan-9-ylcarbamoyl)phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-(2,6-dioxaspiro[4.5]decan-9-ylcarbamoyl)phenyl]sulfanylpropanoic acid is CC(Sc1ccccc1C(=O)NC1CCOC2(CCOC2)C1)C(=O)O.
What is the InChIKey of 2-[2-(2,6-dioxaspiro[4.5]decan-9-ylcarbamoyl)phenyl]sulfanylpropanoic acid?
The InChIKey is YEFTVZMYUHPYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5S/c1-12(17(21)22)25-15-5-3-2-4-14(15)16(20)19-13-6-8-24-18(10-13)7-9-23-11-18/h2-5,12-13H,6-11H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-[2-(2,6-dioxaspiro[4.5]decan-9-ylcarbamoyl)phenyl]sulfanylpropanoic acid?
2-[2-(2,6-dioxaspiro[4.5]decan-9-ylcarbamoyl)phenyl]sulfanylpropanoic acid has a molecular weight of 365.45 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dioxaspiro[4.5]decan-9-ylcarbamoyl)phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 120695926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).