2-(4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl)acetic acid

C21H38N2O3S — CID 15955387

IUPAC2-(4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl)acetic acid
SMILESCCCCCCCCCCCCN1C(=O)C(CC(=O)O)SC12CCNCC2
InChIInChI=1S/C21H38N2O3S/c1-2-3-4-5-6-7-8-9-10-11-16-23-20(26)18(17-19(24)25)27-21(23)12-14-22-15-13-21/h18,22H,2-17H2,1H3,(H,24,25)
InChIKeyAMSQLVDDRCVUKX-UHFFFAOYSA-N
MW398.61 g/mol
LogP4.41
Rot. Bonds13

About 2-(4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl)acetic acid

2-(4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl)acetic acid (PubChem CID 15955387) has the molecular formula C21H38N2O3S and a molecular weight of 398.61 g/mol. Its IUPAC name is 2-(4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl)acetic acid
PubChem CID15955387
Molecular FormulaC21H38N2O3S
Molecular Weight398.61 g/mol
Exact Mass398.26
IUPAC Name2-(4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl)acetic acid
SMILESCCCCCCCCCCCCN1C(=O)C(CC(=O)O)SC12CCNCC2
InChIInChI=1S/C21H38N2O3S/c1-2-3-4-5-6-7-8-9-10-11-16-23-20(26)18(17-19(24)25)27-21(23)12-14-22-15-13-21/h18,22H,2-17H2,1H3,(H,24,25)
InChIKeyAMSQLVDDRCVUKX-UHFFFAOYSA-N
XLogP4.41
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.61
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-Thia-4-azaspiro[4.5]decane-2-acetic acid, 4-dodecyl-3-oxo-
CID 15955381
2-[8-(2-Amino-3-methylpentanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid;hydrochloride
CID 164609552
2-[4-Dodecyl-8-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid
CID 164615254
2-[8-(2,6-Diaminohexanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid;dihydrochloride
CID 164616656
2-[8-(2-Amino-3-methyl-pentanoyl)-1-dodecyl-2-oxo-4-thia-1,8-diazaspiro[4.5]decan-3-yl]acetic acid
CID 15955389
2-[8-(2,6-Diaminohexanoyl)-1-dodecyl-2-oxo-4-thia-1,8-diazaspiro[4.5]decan-3-yl]acetic acid
CID 15955390
1-Thia-4-azaspiro[4.5]decane-2-acetic acid, 4-octyl-3-oxo-
CID 15955380
2-[8-(2,2-Dimethylpropanoyloxy)-1-dodecyl-2-oxo-4-thia-1,8-diazaspiro[4.5]decan-3-yl]acetic acid
CID 15955386
3-Amino-4-[3-(carboxymethyl)-1-dodecyl-2-oxo-4-thia-1,8-diazaspiro[4.5]decan-8-yl]-4-oxo-butanoic acid
CID 15955391
2-(4,8-Dimethyl-1-methylidene-3-oxo-1lambda4-thia-4,8-diazaspiro[4.5]decan-2-yl)acetic acid
CID 18738831
2-(4,8-Dimethyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl)acetic acid
CID 18738832

Frequently Asked Questions

What is the IUPAC name of 2-(4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl)acetic acid?
The IUPAC name of 2-(4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl)acetic acid (CID 15955387) is 2-(4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl)acetic acid.
What is the SMILES notation for 2-(4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl)acetic acid?
The canonical SMILES for 2-(4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl)acetic acid is CCCCCCCCCCCCN1C(=O)C(CC(=O)O)SC12CCNCC2.
What is the InChIKey of 2-(4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl)acetic acid?
The InChIKey is AMSQLVDDRCVUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O3S/c1-2-3-4-5-6-7-8-9-10-11-16-23-20(26)18(17-19(24)25)27-21(23)12-14-22-15-13-21/h18,22H,2-17H2,1H3,(H,24,25).
What are the key properties of 2-(4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl)acetic acid?
2-(4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl)acetic acid has a molecular weight of 398.61 g/mol, XLogP of 4.41, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl)acetic acid is sourced from PubChem (CID 15955387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).