N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-4-phenylbutanamide

C15H23NO2S — CID 95984107

IUPACN-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-4-phenylbutanamide
SMILESCSC[C@@](C)(O)CNC(=O)CCCc1ccccc1
InChIInChI=1S/C15H23NO2S/c1-15(18,12-19-2)11-16-14(17)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,18H,6,9-12H2,1-2H3,(H,16,17)/t15-/m0/s1
InChIKeyQSJNKFWJCAHENX-HNNXBMFYSA-N
MW281.42 g/mol
LogP2.24
Rot. Bonds8

About N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-4-phenylbutanamide

N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-4-phenylbutanamide (PubChem CID 95984107) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-4-phenylbutanamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-4-phenylbutanamide
PubChem CID95984107
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC NameN-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-4-phenylbutanamide
SMILESCSC[C@@](C)(O)CNC(=O)CCCc1ccccc1
InChIInChI=1S/C15H23NO2S/c1-15(18,12-19-2)11-16-14(17)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,18H,6,9-12H2,1-2H3,(H,16,17)/t15-/m0/s1
InChIKeyQSJNKFWJCAHENX-HNNXBMFYSA-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
Thiorphan, (S)-
CID 4369380
Phe-Met
CID 7010506
Thiorphan, (R)-
CID 7059511
(S)-2-((S)-2-Mercaptomethyl-3-phenyl-propionylamino)-propionic acid
CID 44295334
N-pentyl-3-phenylpropanamide
CID 1744191
FM zwitterion
CID 7010505
(R,S) 2-(2-Mercaptomethyl-3-phenyl-propionylamino)-propionic acid
CID 44377748
N-(2-oxothiolan-3-yl)-3-phenylpropanamide
CID 2905735
(2-Mercaptomethyl-3-phenyl-butyrylamino)-acetic acid
CID 10107035
(R)-2-(2-Mercaptomethyl-3-phenyl-propionylamino)-4-methylsulfanyl-butyric acid
CID 12773734
(S)-2-((S)-2-Mercapto-3-phenyl-propionylamino)-propionic acid
CID 15580540

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-4-phenylbutanamide?
The IUPAC name of N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-4-phenylbutanamide (CID 95984107) is N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-4-phenylbutanamide.
What is the SMILES notation for N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-4-phenylbutanamide?
The canonical SMILES for N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-4-phenylbutanamide is CSC[C@@](C)(O)CNC(=O)CCCc1ccccc1.
What is the InChIKey of N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-4-phenylbutanamide?
The InChIKey is QSJNKFWJCAHENX-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-15(18,12-19-2)11-16-14(17)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,18H,6,9-12H2,1-2H3,(H,16,17)/t15-/m0/s1.
What are the key properties of N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-4-phenylbutanamide?
N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-4-phenylbutanamide 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-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-4-phenylbutanamide is sourced from PubChem (CID 95984107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).