(2S)-2-amino-N-[(1S)-3-methyl-3-propan-2-ylcyclohexyl]-4-[(R)-methylsulfinyl]butanamide

C15H30N2O2S — CID 57109863

IUPAC(2S)-2-amino-N-[(1S)-3-methyl-3-propan-2-ylcyclohexyl]-4-[(R)-methylsulfinyl]butanamide
SMILESCC(C)C1(C)CCC[C@H](NC(=O)[C@@H](N)CC[S@@](C)=O)C1
InChIInChI=1S/C15H30N2O2S/c1-11(2)15(3)8-5-6-12(10-15)17-14(18)13(16)7-9-20(4)19/h11-13H,5-10,16H2,1-4H3,(H,17,18)/t12-,13-,15?,20+/m0/s1
InChIKeyLWDFUFZLLIJFOR-POQVEGJCSA-N
MW302.48 g/mol
LogP1.80
Rot. Bonds6

About (2S)-2-amino-N-[(1S)-3-methyl-3-propan-2-ylcyclohexyl]-4-[(R)-methylsulfinyl]butanamide

(2S)-2-amino-N-[(1S)-3-methyl-3-propan-2-ylcyclohexyl]-4-[(R)-methylsulfinyl]butanamide (PubChem CID 57109863) has the molecular formula C15H30N2O2S and a molecular weight of 302.48 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1S)-3-methyl-3-propan-2-ylcyclohexyl]-4-[(R)-methylsulfinyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1S)-3-methyl-3-propan-2-ylcyclohexyl]-4-[(R)-methylsulfinyl]butanamide
PubChem CID57109863
Molecular FormulaC15H30N2O2S
Molecular Weight302.48 g/mol
Exact Mass302.20
IUPAC Name(2S)-2-amino-N-[(1S)-3-methyl-3-propan-2-ylcyclohexyl]-4-[(R)-methylsulfinyl]butanamide
SMILESCC(C)C1(C)CCC[C@H](NC(=O)[C@@H](N)CC[S@@](C)=O)C1
InChIInChI=1S/C15H30N2O2S/c1-11(2)15(3)8-5-6-12(10-15)17-14(18)13(16)7-9-20(4)19/h11-13H,5-10,16H2,1-4H3,(H,17,18)/t12-,13-,15?,20+/m0/s1
InChIKeyLWDFUFZLLIJFOR-POQVEGJCSA-N
XLogP1.80
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.48
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1S)-3-methyl-3-propan-2-ylcyclohexyl]-4-[(R)-methylsulfinyl]butanamide?
The IUPAC name of (2S)-2-amino-N-[(1S)-3-methyl-3-propan-2-ylcyclohexyl]-4-[(R)-methylsulfinyl]butanamide (CID 57109863) is (2S)-2-amino-N-[(1S)-3-methyl-3-propan-2-ylcyclohexyl]-4-[(R)-methylsulfinyl]butanamide.
What is the SMILES notation for (2S)-2-amino-N-[(1S)-3-methyl-3-propan-2-ylcyclohexyl]-4-[(R)-methylsulfinyl]butanamide?
The canonical SMILES for (2S)-2-amino-N-[(1S)-3-methyl-3-propan-2-ylcyclohexyl]-4-[(R)-methylsulfinyl]butanamide is CC(C)C1(C)CCC[C@H](NC(=O)[C@@H](N)CC[S@@](C)=O)C1.
What is the InChIKey of (2S)-2-amino-N-[(1S)-3-methyl-3-propan-2-ylcyclohexyl]-4-[(R)-methylsulfinyl]butanamide?
The InChIKey is LWDFUFZLLIJFOR-POQVEGJCSA-N. The full InChI is InChI=1S/C15H30N2O2S/c1-11(2)15(3)8-5-6-12(10-15)17-14(18)13(16)7-9-20(4)19/h11-13H,5-10,16H2,1-4H3,(H,17,18)/t12-,13-,15?,20+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(1S)-3-methyl-3-propan-2-ylcyclohexyl]-4-[(R)-methylsulfinyl]butanamide?
(2S)-2-amino-N-[(1S)-3-methyl-3-propan-2-ylcyclohexyl]-4-[(R)-methylsulfinyl]butanamide has a molecular weight of 302.48 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(1S)-3-methyl-3-propan-2-ylcyclohexyl]-4-[(R)-methylsulfinyl]butanamide is sourced from PubChem (CID 57109863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).