(2R)-2-amino-3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)propanoic acid

C12H21NO3S2 — CID 79906197

IUPAC(2R)-2-amino-3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)propanoic acid
SMILESN[C@@H](CSC1CCOC2(CCSCC2)C1)C(=O)O
InChIInChI=1S/C12H21NO3S2/c13-10(11(14)15)8-18-9-1-4-16-12(7-9)2-5-17-6-3-12/h9-10H,1-8,13H2,(H,14,15)/t9?,10-/m0/s1
InChIKeyDHOSRHCXLFGTKD-AXDSSHIGSA-N
MW291.44 g/mol
LogP1.58
Rot. Bonds4

About (2R)-2-amino-3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)propanoic acid

(2R)-2-amino-3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)propanoic acid (PubChem CID 79906197) has the molecular formula C12H21NO3S2 and a molecular weight of 291.44 g/mol. Its IUPAC name is (2R)-2-amino-3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)propanoic acid
PubChem CID79906197
Molecular FormulaC12H21NO3S2
Molecular Weight291.44 g/mol
Exact Mass291.10
IUPAC Name(2R)-2-amino-3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)propanoic acid
SMILESN[C@@H](CSC1CCOC2(CCSCC2)C1)C(=O)O
InChIInChI=1S/C12H21NO3S2/c13-10(11(14)15)8-18-9-1-4-16-12(7-9)2-5-17-6-3-12/h9-10H,1-8,13H2,(H,14,15)/t9?,10-/m0/s1
InChIKeyDHOSRHCXLFGTKD-AXDSSHIGSA-N
XLogP1.58
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
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-amino-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)butanoic acid
CID 79905978
1-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)propan-2-amine
CID 79906005
2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)propan-1-amine
CID 79905930
2-acetamido-3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)propanoic acid
CID 79905395
2-formamido-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)butanoic acid
CID 79906053
2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)ethanamine
CID 79905629
2-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one
CID 116584069
1-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)propan-2-amine
CID 79905784
2-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)propan-2-amine
CID 79906078
3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)propan-1-ol
CID 79899699
methyl 2-methyl-3-(6-oxaspiro[4.5]decan-9-ylsulfanyl)propanoate
CID 79905208
3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)butan-1-amine
CID 79905431

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)propanoic acid?
The IUPAC name of (2R)-2-amino-3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)propanoic acid (CID 79906197) is (2R)-2-amino-3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-amino-3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)propanoic acid is N[C@@H](CSC1CCOC2(CCSCC2)C1)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)propanoic acid?
The InChIKey is DHOSRHCXLFGTKD-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H21NO3S2/c13-10(11(14)15)8-18-9-1-4-16-12(7-9)2-5-17-6-3-12/h9-10H,1-8,13H2,(H,14,15)/t9?,10-/m0/s1.
What are the key properties of (2R)-2-amino-3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)propanoic acid?
(2R)-2-amino-3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)propanoic acid has a molecular weight of 291.44 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)propanoic acid is sourced from PubChem (CID 79906197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).