N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-phenylpropanamide

C15H23NO2S — CID 71787275

IUPACN-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-phenylpropanamide
SMILESCSCCC(C)(O)CNC(=O)CCc1ccccc1
InChIInChI=1S/C15H23NO2S/c1-15(18,10-11-19-2)12-16-14(17)9-8-13-6-4-3-5-7-13/h3-7,18H,8-12H2,1-2H3,(H,16,17)
InChIKeyDDNKOGWXNXJCIV-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.24
Rot. Bonds8

About N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-phenylpropanamide

N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-phenylpropanamide (PubChem CID 71787275) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-phenylpropanamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-phenylpropanamide
PubChem CID71787275
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC NameN-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-phenylpropanamide
SMILESCSCCC(C)(O)CNC(=O)CCc1ccccc1
InChIInChI=1S/C15H23NO2S/c1-15(18,10-11-19-2)12-16-14(17)9-8-13-6-4-3-5-7-13/h3-7,18H,8-12H2,1-2H3,(H,16,17)
InChIKeyDDNKOGWXNXJCIV-UHFFFAOYSA-N
XLogP2.24
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Thiorphan
CID 3132
SQ 28603
CID 123742
Thiorphan, (S)-
CID 4369380
Phe-Met
CID 7010506
Methionylphenylalanine
CID 100048
Thiorphan, (R)-
CID 7059511
(S)-2-((S)-2-Mercaptomethyl-3-phenyl-propionylamino)-propionic acid
CID 44295334
L-methionyl-L-phenylalanine
CID 6992350
(2S)-2-[[(2R,3R)-3-phenyl-2-(sulfanylmethyl)butanoyl]amino]propanoic acid
CID 10379000
(R,S) 2-(2-Mercaptomethyl-3-phenyl-propionylamino)-propionic acid
CID 44377748
N-(2-oxothiolan-3-yl)-3-phenylpropanamide
CID 2905735
2-(2-Benzyl-3-mercapto-5-methyl-hexanoylamino)-propionic acid
CID 9905282

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-phenylpropanamide?
The IUPAC name of N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-phenylpropanamide (CID 71787275) is N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-phenylpropanamide.
What is the SMILES notation for N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-phenylpropanamide?
The canonical SMILES for N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-phenylpropanamide is CSCCC(C)(O)CNC(=O)CCc1ccccc1.
What is the InChIKey of N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-phenylpropanamide?
The InChIKey is DDNKOGWXNXJCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-15(18,10-11-19-2)12-16-14(17)9-8-13-6-4-3-5-7-13/h3-7,18H,8-12H2,1-2H3,(H,16,17).
What are the key properties of N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-phenylpropanamide?
N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-phenylpropanamide has a molecular weight of 281.42 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-phenylpropanamide is sourced from PubChem (CID 71787275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).