(2S)-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylbutanoate

C16H19N2O3S- — CID 7621451

IUPAC(2S)-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylbutanoate
SMILESCC[C@H](Sc1nc(CO)cn1Cc1ccc(C)cc1)C(=O)[O-]
InChIInChI=1S/C16H20N2O3S/c1-3-14(15(20)21)22-16-17-13(10-19)9-18(16)8-12-6-4-11(2)5-7-12/h4-7,9,14,19H,3,8,10H2,1-2H3,(H,20,21)/p-1/t14-/m0/s1
InChIKeyHJDCGYSOEAEKEO-AWEZNQCLSA-M
MW319.41 g/mol
LogP1.35
Rot. Bonds7

About (2S)-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylbutanoate

(2S)-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylbutanoate (PubChem CID 7621451) has the molecular formula C16H19N2O3S- and a molecular weight of 319.41 g/mol. Its IUPAC name is (2S)-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylbutanoate.

Molecular Properties

Compound Name(2S)-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylbutanoate
PubChem CID7621451
Molecular FormulaC16H19N2O3S-
Molecular Weight319.41 g/mol
Exact Mass319.11
IUPAC Name(2S)-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylbutanoate
SMILESCC[C@H](Sc1nc(CO)cn1Cc1ccc(C)cc1)C(=O)[O-]
InChIInChI=1S/C16H20N2O3S/c1-3-14(15(20)21)22-16-17-13(10-19)9-18(16)8-12-6-4-11(2)5-7-12/h4-7,9,14,19H,3,8,10H2,1-2H3,(H,20,21)/p-1/t14-/m0/s1
InChIKeyHJDCGYSOEAEKEO-AWEZNQCLSA-M
XLogP1.35
TPSA78.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylbutanoate
CID 7622210
(2S)-2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylbutanoate
CID 7622063
2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanyl-1-piperidin-1-ylethanone
CID 7621266
2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanyl-N-methyl-N-phenylacetamide
CID 7621384
N-[(4-fluorophenyl)methyl]-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetamide
CID 7621426
1-(2,6-dimethylmorpholin-4-yl)-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylethanone
CID 43996389
[1-[(4-methylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-yl]methanol
CID 43996535
[1-benzyl-2-[(1S)-1-phenylethyl]sulfanylimidazol-4-yl]methanol
CID 7621670
2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 7621995
1-(4-benzylpiperidin-1-yl)-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylethanone
CID 43996371
2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7621333
2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide
CID 7621733

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylbutanoate?
The IUPAC name of (2S)-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylbutanoate (CID 7621451) is (2S)-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylbutanoate.
What is the SMILES notation for (2S)-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylbutanoate?
The canonical SMILES for (2S)-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylbutanoate is CC[C@H](Sc1nc(CO)cn1Cc1ccc(C)cc1)C(=O)[O-].
What is the InChIKey of (2S)-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylbutanoate?
The InChIKey is HJDCGYSOEAEKEO-AWEZNQCLSA-M. The full InChI is InChI=1S/C16H20N2O3S/c1-3-14(15(20)21)22-16-17-13(10-19)9-18(16)8-12-6-4-11(2)5-7-12/h4-7,9,14,19H,3,8,10H2,1-2H3,(H,20,21)/p-1/t14-/m0/s1.
What are the key properties of (2S)-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylbutanoate?
(2S)-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylbutanoate has a molecular weight of 319.41 g/mol, XLogP of 1.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylbutanoate is sourced from PubChem (CID 7621451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).