2-amino-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)butanoic acid

C12H21NO3S2 — CID 79905978

IUPAC2-amino-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)butanoic acid
SMILESNC(CCSC1CCOC2(CCSC2)C1)C(=O)O
InChIInChI=1S/C12H21NO3S2/c13-10(11(14)15)2-5-18-9-1-4-16-12(7-9)3-6-17-8-12/h9-10H,1-8,13H2,(H,14,15)
InChIKeyNNDNFNOWSUHWEX-UHFFFAOYSA-N
MW291.44 g/mol
LogP1.58
Rot. Bonds5

About 2-amino-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)butanoic acid

2-amino-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)butanoic acid (PubChem CID 79905978) has the molecular formula C12H21NO3S2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 2-amino-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-amino-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)butanoic acid
PubChem CID79905978
Molecular FormulaC12H21NO3S2
Molecular Weight291.44 g/mol
Exact Mass291.10
IUPAC Name2-amino-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)butanoic acid
SMILESNC(CCSC1CCOC2(CCSC2)C1)C(=O)O
InChIInChI=1S/C12H21NO3S2/c13-10(11(14)15)2-5-18-9-1-4-16-12(7-9)3-6-17-8-12/h9-10H,1-8,13H2,(H,14,15)
InChIKeyNNDNFNOWSUHWEX-UHFFFAOYSA-N
XLogP1.58
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-formamido-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)butanoic acid
CID 79906053
(2R)-2-amino-3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)propanoic acid
CID 79906197
2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)ethanamine
CID 79905629
3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)propan-1-ol
CID 79899699
1-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)propan-2-amine
CID 79906005
2-acetamido-3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)propanoic acid
CID 79905395
2-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)propan-2-amine
CID 79906078
2-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-1-one
CID 115788152
3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one
CID 79893882
4-bromo-2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)benzoic acid
CID 115381939
1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-2-amine
CID 81021521
4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)thiophene-2-carboxylic acid
CID 79904240

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)butanoic acid?
The IUPAC name of 2-amino-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)butanoic acid (CID 79905978) is 2-amino-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)butanoic acid.
What is the SMILES notation for 2-amino-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)butanoic acid?
The canonical SMILES for 2-amino-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)butanoic acid is NC(CCSC1CCOC2(CCSC2)C1)C(=O)O.
What is the InChIKey of 2-amino-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)butanoic acid?
The InChIKey is NNDNFNOWSUHWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S2/c13-10(11(14)15)2-5-18-9-1-4-16-12(7-9)3-6-17-8-12/h9-10H,1-8,13H2,(H,14,15).
What are the key properties of 2-amino-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)butanoic acid?
2-amino-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)butanoic acid has a molecular weight of 291.44 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)butanoic acid is sourced from PubChem (CID 79905978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).