(2S)-2-hydroxy-4-methylsulfanyl-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanamide

C15H27NO2S — CID 86579518

IUPAC(2S)-2-hydroxy-4-methylsulfanyl-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanamide
SMILESCSCC[C@H](O)C(=O)NC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C15H27NO2S/c1-14(2)10-5-7-15(14,3)12(9-10)16-13(18)11(17)6-8-19-4/h10-12,17H,5-9H2,1-4H3,(H,16,18)/t10?,11-,12?,15?/m0/s1
InChIKeyMBQBJJYSQKNICN-KZFIADSXSA-N
MW285.45 g/mol
LogP2.43
Rot. Bonds5

About (2S)-2-hydroxy-4-methylsulfanyl-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanamide

(2S)-2-hydroxy-4-methylsulfanyl-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanamide (PubChem CID 86579518) has the molecular formula C15H27NO2S and a molecular weight of 285.45 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-methylsulfanyl-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanamide.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-methylsulfanyl-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanamide
PubChem CID86579518
Molecular FormulaC15H27NO2S
Molecular Weight285.45 g/mol
Exact Mass285.18
IUPAC Name(2S)-2-hydroxy-4-methylsulfanyl-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanamide
SMILESCSCC[C@H](O)C(=O)NC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C15H27NO2S/c1-14(2)10-5-7-15(14,3)12(9-10)16-13(18)11(17)6-8-19-4/h10-12,17H,5-9H2,1-4H3,(H,16,18)/t10?,11-,12?,15?/m0/s1
InChIKeyMBQBJJYSQKNICN-KZFIADSXSA-N
XLogP2.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.45
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-methylsulfanyl-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanamide?
The IUPAC name of (2S)-2-hydroxy-4-methylsulfanyl-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanamide (CID 86579518) is (2S)-2-hydroxy-4-methylsulfanyl-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanamide.
What is the SMILES notation for (2S)-2-hydroxy-4-methylsulfanyl-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanamide?
The canonical SMILES for (2S)-2-hydroxy-4-methylsulfanyl-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanamide is CSCC[C@H](O)C(=O)NC1CC2CCC1(C)C2(C)C.
What is the InChIKey of (2S)-2-hydroxy-4-methylsulfanyl-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanamide?
The InChIKey is MBQBJJYSQKNICN-KZFIADSXSA-N. The full InChI is InChI=1S/C15H27NO2S/c1-14(2)10-5-7-15(14,3)12(9-10)16-13(18)11(17)6-8-19-4/h10-12,17H,5-9H2,1-4H3,(H,16,18)/t10?,11-,12?,15?/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-methylsulfanyl-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanamide?
(2S)-2-hydroxy-4-methylsulfanyl-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanamide has a molecular weight of 285.45 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-methylsulfanyl-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butanamide is sourced from PubChem (CID 86579518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).