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

C11H24N2O4S — CID 59936553

IUPAC(2S)-N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2-methyl-3-methylsulfonylpropanamide
SMILESC[C@H](CS(C)(=O)=O)C(=O)N[C@@H](C)[C@H](O)CN(C)C
InChIInChI=1S/C11H24N2O4S/c1-8(7-18(5,16)17)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
InChIKeyMFEDPARXEKVSRG-KXUCPTDWSA-N
MW280.39 g/mol
LogP-0.91
Rot. Bonds7

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

(2S)-N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2-methyl-3-methylsulfonylpropanamide (PubChem CID 59936553) has the molecular formula C11H24N2O4S and a molecular weight of 280.39 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2-methyl-3-methylsulfonylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2-methyl-3-methylsulfonylpropanamide
PubChem CID59936553
Molecular FormulaC11H24N2O4S
Molecular Weight280.39 g/mol
Exact Mass280.15
IUPAC Name(2S)-N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2-methyl-3-methylsulfonylpropanamide
SMILESC[C@H](CS(C)(=O)=O)C(=O)N[C@@H](C)[C@H](O)CN(C)C
InChIInChI=1S/C11H24N2O4S/c1-8(7-18(5,16)17)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
InChIKeyMFEDPARXEKVSRG-KXUCPTDWSA-N
XLogP-0.91
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-methylsulfonylpropanamide?
The IUPAC name of (2S)-N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2-methyl-3-methylsulfonylpropanamide (CID 59936553) is (2S)-N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2-methyl-3-methylsulfonylpropanamide.
What is the SMILES notation for (2S)-N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2-methyl-3-methylsulfonylpropanamide?
The canonical SMILES for (2S)-N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2-methyl-3-methylsulfonylpropanamide is C[C@H](CS(C)(=O)=O)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-methylsulfonylpropanamide?
The InChIKey is MFEDPARXEKVSRG-KXUCPTDWSA-N. The full InChI is InChI=1S/C11H24N2O4S/c1-8(7-18(5,16)17)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-methylsulfonylpropanamide?
(2S)-N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2-methyl-3-methylsulfonylpropanamide has a molecular weight of 280.39 g/mol, XLogP of -0.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-methylsulfonylpropanamide is sourced from PubChem (CID 59936553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).