(2S)-N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2-methyl-3-methylsulfanylpropanamide

C11H24N2O2S — CID 59936555

IUPAC(2S)-N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2-methyl-3-methylsulfanylpropanamide
SMILESCSC[C@@H](C)C(=O)N[C@@H](C)[C@H](O)CN(C)C
InChIInChI=1S/C11H24N2O2S/c1-8(7-16-5)11(15)12-9(2)10(14)6-13(3)4/h8-10,14H,6-7H2,1-5H3,(H,12,15)/t8-,9+,10-/m1/s1
InChIKeyRYHBVCOXBUEWDB-KXUCPTDWSA-N
MW248.39 g/mol
LogP0.41
Rot. Bonds7

About (2S)-N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2-methyl-3-methylsulfanylpropanamide

(2S)-N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2-methyl-3-methylsulfanylpropanamide (PubChem CID 59936555) has the molecular formula C11H24N2O2S and a molecular weight of 248.39 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2-methyl-3-methylsulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2-methyl-3-methylsulfanylpropanamide
PubChem CID59936555
Molecular FormulaC11H24N2O2S
Molecular Weight248.39 g/mol
Exact Mass248.16
IUPAC Name(2S)-N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2-methyl-3-methylsulfanylpropanamide
SMILESCSC[C@@H](C)C(=O)N[C@@H](C)[C@H](O)CN(C)C
InChIInChI=1S/C11H24N2O2S/c1-8(7-16-5)11(15)12-9(2)10(14)6-13(3)4/h8-10,14H,6-7H2,1-5H3,(H,12,15)/t8-,9+,10-/m1/s1
InChIKeyRYHBVCOXBUEWDB-KXUCPTDWSA-N
XLogP0.41
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2-methyl-3-methylsulfanylpropanamide?
The IUPAC name of (2S)-N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2-methyl-3-methylsulfanylpropanamide (CID 59936555) is (2S)-N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2-methyl-3-methylsulfanylpropanamide.
What is the SMILES notation for (2S)-N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2-methyl-3-methylsulfanylpropanamide?
The canonical SMILES for (2S)-N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2-methyl-3-methylsulfanylpropanamide is CSC[C@@H](C)C(=O)N[C@@H](C)[C@H](O)CN(C)C.
What is the InChIKey of (2S)-N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2-methyl-3-methylsulfanylpropanamide?
The InChIKey is RYHBVCOXBUEWDB-KXUCPTDWSA-N. The full InChI is InChI=1S/C11H24N2O2S/c1-8(7-16-5)11(15)12-9(2)10(14)6-13(3)4/h8-10,14H,6-7H2,1-5H3,(H,12,15)/t8-,9+,10-/m1/s1.
What are the key properties of (2S)-N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2-methyl-3-methylsulfanylpropanamide?
(2S)-N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2-methyl-3-methylsulfanylpropanamide has a molecular weight of 248.39 g/mol, XLogP of 0.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2-methyl-3-methylsulfanylpropanamide is sourced from PubChem (CID 59936555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).