(2S)-2-[[2-[(R)-(3,4-dimethylphenyl)methylsulfinyl]acetyl]amino]-N,N-dimethylpropanamide

C16H24N2O3S — CID 97070838

IUPAC(2S)-2-[[2-[(R)-(3,4-dimethylphenyl)methylsulfinyl]acetyl]amino]-N,N-dimethylpropanamide
SMILESCc1ccc(C[S@@](=O)CC(=O)N[C@@H](C)C(=O)N(C)C)cc1C
InChIInChI=1S/C16H24N2O3S/c1-11-6-7-14(8-12(11)2)9-22(21)10-15(19)17-13(3)16(20)18(4)5/h6-8,13H,9-10H2,1-5H3,(H,17,19)/t13-,22+/m0/s1
InChIKeyBDAAJFZSYQNYAQ-WHEQGISXSA-N
MW324.45 g/mol
LogP1.15
Rot. Bonds6

About (2S)-2-[[2-[(R)-(3,4-dimethylphenyl)methylsulfinyl]acetyl]amino]-N,N-dimethylpropanamide

(2S)-2-[[2-[(R)-(3,4-dimethylphenyl)methylsulfinyl]acetyl]amino]-N,N-dimethylpropanamide (PubChem CID 97070838) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is (2S)-2-[[2-[(R)-(3,4-dimethylphenyl)methylsulfinyl]acetyl]amino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[(R)-(3,4-dimethylphenyl)methylsulfinyl]acetyl]amino]-N,N-dimethylpropanamide
PubChem CID97070838
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name(2S)-2-[[2-[(R)-(3,4-dimethylphenyl)methylsulfinyl]acetyl]amino]-N,N-dimethylpropanamide
SMILESCc1ccc(C[S@@](=O)CC(=O)N[C@@H](C)C(=O)N(C)C)cc1C
InChIInChI=1S/C16H24N2O3S/c1-11-6-7-14(8-12(11)2)9-22(21)10-15(19)17-13(3)16(20)18(4)5/h6-8,13H,9-10H2,1-5H3,(H,17,19)/t13-,22+/m0/s1
InChIKeyBDAAJFZSYQNYAQ-WHEQGISXSA-N
XLogP1.15
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(R)-(3,4-dimethylphenyl)methylsulfinyl]acetyl]amino]-N,N-dimethylpropanamide?
The IUPAC name of (2S)-2-[[2-[(R)-(3,4-dimethylphenyl)methylsulfinyl]acetyl]amino]-N,N-dimethylpropanamide (CID 97070838) is (2S)-2-[[2-[(R)-(3,4-dimethylphenyl)methylsulfinyl]acetyl]amino]-N,N-dimethylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[(R)-(3,4-dimethylphenyl)methylsulfinyl]acetyl]amino]-N,N-dimethylpropanamide?
The canonical SMILES for (2S)-2-[[2-[(R)-(3,4-dimethylphenyl)methylsulfinyl]acetyl]amino]-N,N-dimethylpropanamide is Cc1ccc(C[S@@](=O)CC(=O)N[C@@H](C)C(=O)N(C)C)cc1C.
What is the InChIKey of (2S)-2-[[2-[(R)-(3,4-dimethylphenyl)methylsulfinyl]acetyl]amino]-N,N-dimethylpropanamide?
The InChIKey is BDAAJFZSYQNYAQ-WHEQGISXSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-11-6-7-14(8-12(11)2)9-22(21)10-15(19)17-13(3)16(20)18(4)5/h6-8,13H,9-10H2,1-5H3,(H,17,19)/t13-,22+/m0/s1.
What are the key properties of (2S)-2-[[2-[(R)-(3,4-dimethylphenyl)methylsulfinyl]acetyl]amino]-N,N-dimethylpropanamide?
(2S)-2-[[2-[(R)-(3,4-dimethylphenyl)methylsulfinyl]acetyl]amino]-N,N-dimethylpropanamide has a molecular weight of 324.45 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(R)-(3,4-dimethylphenyl)methylsulfinyl]acetyl]amino]-N,N-dimethylpropanamide is sourced from PubChem (CID 97070838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).