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

C14H25NO3S — CID 79899395

IUPAC2-methyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid
SMILESCCC(C)(NC1CCOC2(CCSCC2)C1)C(=O)O
InChIInChI=1S/C14H25NO3S/c1-3-13(2,12(16)17)15-11-4-7-18-14(10-11)5-8-19-9-6-14/h11,15H,3-10H2,1-2H3,(H,16,17)
InChIKeyGHNNKBFOUOIPIW-UHFFFAOYSA-N
MW287.42 g/mol
LogP2.27
Rot. Bonds4

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

2-methyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid (PubChem CID 79899395) has the molecular formula C14H25NO3S and a molecular weight of 287.42 g/mol. Its IUPAC name is 2-methyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid
PubChem CID79899395
Molecular FormulaC14H25NO3S
Molecular Weight287.42 g/mol
Exact Mass287.16
IUPAC Name2-methyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid
SMILESCCC(C)(NC1CCOC2(CCSCC2)C1)C(=O)O
InChIInChI=1S/C14H25NO3S/c1-3-13(2,12(16)17)15-11-4-7-18-14(10-11)5-8-19-9-6-14/h11,15H,3-10H2,1-2H3,(H,16,17)
InChIKeyGHNNKBFOUOIPIW-UHFFFAOYSA-N
XLogP2.27
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.42
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid
CID 79902229
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-[(2-ethyl-2-methyloxan-4-yl)amino]-2-methylpentanoic acid
CID 65055879
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
N-(2-methylbutan-2-yl)-5-oxaspiro[3.5]nonan-8-amine
CID 79897688
N-(3-methylpentan-3-yl)-5-oxaspiro[3.5]nonan-8-amine
CID 106329063
N-(3-methylpentan-3-yl)-6-oxaspiro[4.5]decan-9-amine
CID 106328755
3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanamide
CID 115894937
2,2-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one
CID 79913238
2-(2,6-dioxaspiro[4.5]decan-9-ylamino)-2-methylpropanoic acid
CID 79893907

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid?
The IUPAC name of 2-methyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid (CID 79899395) is 2-methyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid.
What is the SMILES notation for 2-methyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid?
The canonical SMILES for 2-methyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid is CCC(C)(NC1CCOC2(CCSCC2)C1)C(=O)O.
What is the InChIKey of 2-methyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid?
The InChIKey is GHNNKBFOUOIPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3S/c1-3-13(2,12(16)17)15-11-4-7-18-14(10-11)5-8-19-9-6-14/h11,15H,3-10H2,1-2H3,(H,16,17).
What are the key properties of 2-methyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid?
2-methyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid has a molecular weight of 287.42 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid is sourced from PubChem (CID 79899395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).