(3-methyl-3-propan-2-ylcyclohexyl) (2R)-2-amino-3-sulfanylpropanoate

C13H25NO2S — CID 54296042

IUPAC(3-methyl-3-propan-2-ylcyclohexyl) (2R)-2-amino-3-sulfanylpropanoate
SMILESCC(C)C1(C)CCCC(OC(=O)[C@@H](N)CS)C1
InChIInChI=1S/C13H25NO2S/c1-9(2)13(3)6-4-5-10(7-13)16-12(15)11(14)8-17/h9-11,17H,4-8,14H2,1-3H3/t10?,11-,13?/m0/s1
InChIKeySAWMAWDTJUUMKS-AKJDGMEZSA-N
MW259.42 g/mol
LogP2.39
Rot. Bonds4

About (3-methyl-3-propan-2-ylcyclohexyl) (2R)-2-amino-3-sulfanylpropanoate

(3-methyl-3-propan-2-ylcyclohexyl) (2R)-2-amino-3-sulfanylpropanoate (PubChem CID 54296042) has the molecular formula C13H25NO2S and a molecular weight of 259.42 g/mol. Its IUPAC name is (3-methyl-3-propan-2-ylcyclohexyl) (2R)-2-amino-3-sulfanylpropanoate.

Molecular Properties

Compound Name(3-methyl-3-propan-2-ylcyclohexyl) (2R)-2-amino-3-sulfanylpropanoate
PubChem CID54296042
Molecular FormulaC13H25NO2S
Molecular Weight259.42 g/mol
Exact Mass259.16
IUPAC Name(3-methyl-3-propan-2-ylcyclohexyl) (2R)-2-amino-3-sulfanylpropanoate
SMILESCC(C)C1(C)CCCC(OC(=O)[C@@H](N)CS)C1
InChIInChI=1S/C13H25NO2S/c1-9(2)13(3)6-4-5-10(7-13)16-12(15)11(14)8-17/h9-11,17H,4-8,14H2,1-3H3/t10?,11-,13?/m0/s1
InChIKeySAWMAWDTJUUMKS-AKJDGMEZSA-N
XLogP2.39
TPSA52.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-3-propan-2-ylcyclohexyl) (2R)-2-amino-3-sulfanylpropanoate?
The IUPAC name of (3-methyl-3-propan-2-ylcyclohexyl) (2R)-2-amino-3-sulfanylpropanoate (CID 54296042) is (3-methyl-3-propan-2-ylcyclohexyl) (2R)-2-amino-3-sulfanylpropanoate.
What is the SMILES notation for (3-methyl-3-propan-2-ylcyclohexyl) (2R)-2-amino-3-sulfanylpropanoate?
The canonical SMILES for (3-methyl-3-propan-2-ylcyclohexyl) (2R)-2-amino-3-sulfanylpropanoate is CC(C)C1(C)CCCC(OC(=O)[C@@H](N)CS)C1.
What is the InChIKey of (3-methyl-3-propan-2-ylcyclohexyl) (2R)-2-amino-3-sulfanylpropanoate?
The InChIKey is SAWMAWDTJUUMKS-AKJDGMEZSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-9(2)13(3)6-4-5-10(7-13)16-12(15)11(14)8-17/h9-11,17H,4-8,14H2,1-3H3/t10?,11-,13?/m0/s1.
What are the key properties of (3-methyl-3-propan-2-ylcyclohexyl) (2R)-2-amino-3-sulfanylpropanoate?
(3-methyl-3-propan-2-ylcyclohexyl) (2R)-2-amino-3-sulfanylpropanoate has a molecular weight of 259.42 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-3-propan-2-ylcyclohexyl) (2R)-2-amino-3-sulfanylpropanoate is sourced from PubChem (CID 54296042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).