2-ethyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid

C15H27NO3S — CID 79902229

IUPAC2-ethyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid
SMILESCCC(CC)(NC1CCOC2(CCSCC2)C1)C(=O)O
InChIInChI=1S/C15H27NO3S/c1-3-15(4-2,13(17)18)16-12-5-8-19-14(11-12)6-9-20-10-7-14/h12,16H,3-11H2,1-2H3,(H,17,18)
InChIKeyLSRWRUDNVKQZFR-UHFFFAOYSA-N
MW301.45 g/mol
LogP2.66
Rot. Bonds5

About 2-ethyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid

2-ethyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid (PubChem CID 79902229) has the molecular formula C15H27NO3S and a molecular weight of 301.45 g/mol. Its IUPAC name is 2-ethyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid
PubChem CID79902229
Molecular FormulaC15H27NO3S
Molecular Weight301.45 g/mol
Exact Mass301.17
IUPAC Name2-ethyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid
SMILESCCC(CC)(NC1CCOC2(CCSCC2)C1)C(=O)O
InChIInChI=1S/C15H27NO3S/c1-3-15(4-2,13(17)18)16-12-5-8-19-14(11-12)6-9-20-10-7-14/h12,16H,3-11H2,1-2H3,(H,17,18)
InChIKeyLSRWRUDNVKQZFR-UHFFFAOYSA-N
XLogP2.66
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid
CID 79899395
2-ethyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)butan-1-ol
CID 79903949
4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid
CID 79894426
2-(cyclopropylamino)-2-ethylbutanoic acid
CID 43754498
3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanamide
CID 115894937
2-ethyl-2-(6-oxaspiro[4.5]decan-9-ylamino)butan-1-ol
CID 79904025
N-octyl-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 115567507
2-amino-2-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-1-one
CID 116557096
3-ethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)pentan-2-ol
CID 106285723
2-hydroxy-3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)propanamide
CID 106174800
N-(2-methylbutan-2-yl)-5-oxaspiro[3.5]nonan-8-amine
CID 79897688
N-(3-methylpentan-3-yl)-6-oxaspiro[4.5]decan-9-amine
CID 106328755

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid?
The IUPAC name of 2-ethyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid (CID 79902229) is 2-ethyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid.
What is the SMILES notation for 2-ethyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid?
The canonical SMILES for 2-ethyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid is CCC(CC)(NC1CCOC2(CCSCC2)C1)C(=O)O.
What is the InChIKey of 2-ethyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid?
The InChIKey is LSRWRUDNVKQZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3S/c1-3-15(4-2,13(17)18)16-12-5-8-19-14(11-12)6-9-20-10-7-14/h12,16H,3-11H2,1-2H3,(H,17,18).
What are the key properties of 2-ethyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid?
2-ethyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid has a molecular weight of 301.45 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid is sourced from PubChem (CID 79902229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).