(2R)-2-amino-3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-methylbutanoic acid

C14H25NO4S — CID 106442856

IUPAC(2R)-2-amino-3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-methylbutanoic acid
SMILESCC(C)(SC1CCOC2(CCOCC2)C1)[C@H](N)C(=O)O
InChIInChI=1S/C14H25NO4S/c1-13(2,11(15)12(16)17)20-10-3-6-19-14(9-10)4-7-18-8-5-14/h10-11H,3-9,15H2,1-2H3,(H,16,17)/t10?,11-/m1/s1
InChIKeyDVVVYEPPNXIRTF-RRKGBCIJSA-N
MW303.42 g/mol
LogP1.64
Rot. Bonds4

About (2R)-2-amino-3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-methylbutanoic acid

(2R)-2-amino-3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-methylbutanoic acid (PubChem CID 106442856) has the molecular formula C14H25NO4S and a molecular weight of 303.42 g/mol. Its IUPAC name is (2R)-2-amino-3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-methylbutanoic acid
PubChem CID106442856
Molecular FormulaC14H25NO4S
Molecular Weight303.42 g/mol
Exact Mass303.15
IUPAC Name(2R)-2-amino-3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-methylbutanoic acid
SMILESCC(C)(SC1CCOC2(CCOCC2)C1)[C@H](N)C(=O)O
InChIInChI=1S/C14H25NO4S/c1-13(2,11(15)12(16)17)20-10-3-6-19-14(9-10)4-7-18-8-5-14/h10-11H,3-9,15H2,1-2H3,(H,16,17)/t10?,11-/m1/s1
InChIKeyDVVVYEPPNXIRTF-RRKGBCIJSA-N
XLogP1.64
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.42
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-2-methylpropanoic acid
CID 81230785
(2R)-2-amino-2-(1,9-dioxaspiro[5.5]undecan-4-yl)acetic acid
CID 106702805
1-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)propan-2-amine
CID 79905784
3-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylpropanoic acid
CID 81009039
(2R)-2-amino-3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)propanoic acid
CID 79906197
3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfonyl)butanoic acid
CID 79906037
2-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylbutanoic acid
CID 79901467
4-methyl-1,9-dioxaspiro[5.5]undecane
CID 131067264
2-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-formamidoacetic acid
CID 79905611
dimethyl 2-(1,9-dioxaspiro[5.5]undecan-4-yl)propanedioate
CID 103972495
2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-4-methoxyaniline
CID 79902891
2-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-methylbutan-2-ol
CID 79899451

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-methylbutanoic acid?
The IUPAC name of (2R)-2-amino-3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-methylbutanoic acid (CID 106442856) is (2R)-2-amino-3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-amino-3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-amino-3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-methylbutanoic acid is CC(C)(SC1CCOC2(CCOCC2)C1)[C@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-methylbutanoic acid?
The InChIKey is DVVVYEPPNXIRTF-RRKGBCIJSA-N. The full InChI is InChI=1S/C14H25NO4S/c1-13(2,11(15)12(16)17)20-10-3-6-19-14(9-10)4-7-18-8-5-14/h10-11H,3-9,15H2,1-2H3,(H,16,17)/t10?,11-/m1/s1.
What are the key properties of (2R)-2-amino-3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-methylbutanoic acid?
(2R)-2-amino-3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-methylbutanoic acid has a molecular weight of 303.42 g/mol, XLogP of 1.64, 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-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-methylbutanoic acid is sourced from PubChem (CID 106442856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).