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

C16H19N2O4S- — CID 7622063

IUPAC(2S)-2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylbutanoate
SMILESCC[C@H](Sc1nc(CO)cn1Cc1ccc(OC)cc1)C(=O)[O-]
InChIInChI=1S/C16H20N2O4S/c1-3-14(15(20)21)23-16-17-12(10-19)9-18(16)8-11-4-6-13(22-2)7-5-11/h4-7,9,14,19H,3,8,10H2,1-2H3,(H,20,21)/p-1/t14-/m0/s1
InChIKeyKUQGVPWUGWHSMN-AWEZNQCLSA-M
MW335.41 g/mol
LogP1.05
Rot. Bonds8

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

(2S)-2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylbutanoate (PubChem CID 7622063) has the molecular formula C16H19N2O4S- and a molecular weight of 335.41 g/mol. Its IUPAC name is (2S)-2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylbutanoate.

Molecular Properties

Compound Name(2S)-2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylbutanoate
PubChem CID7622063
Molecular FormulaC16H19N2O4S-
Molecular Weight335.41 g/mol
Exact Mass335.11
IUPAC Name(2S)-2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylbutanoate
SMILESCC[C@H](Sc1nc(CO)cn1Cc1ccc(OC)cc1)C(=O)[O-]
InChIInChI=1S/C16H20N2O4S/c1-3-14(15(20)21)23-16-17-12(10-19)9-18(16)8-11-4-6-13(22-2)7-5-11/h4-7,9,14,19H,3,8,10H2,1-2H3,(H,20,21)/p-1/t14-/m0/s1
InChIKeyKUQGVPWUGWHSMN-AWEZNQCLSA-M
XLogP1.05
TPSA87.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylbutanoate
CID 7621451
2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 7621995
[2-[(4-fluorophenyl)methylsulfanyl]-1-[(4-methoxyphenyl)methyl]imidazol-4-yl]methanol
CID 7622046
N-(2,5-dimethylphenyl)-2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetamide
CID 7621936
[2-[(3-fluorophenyl)methylsulfanyl]-1-[(4-methoxyphenyl)methyl]imidazol-4-yl]methanol
CID 7622044
ethyl 2-[[2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetyl]amino]benzoate
CID 43996459
[1-[(4-methoxyphenyl)methyl]-2-[(E)-3-phenylprop-2-enyl]sulfanylimidazol-4-yl]methanol
CID 7621903
2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7621960
2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide
CID 7621733
N-(4-fluorophenyl)-2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide
CID 7621863
2-[1-benzyl-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-phenylacetamide
CID 7621498
1-[3-(1-hydroxypropyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone
CID 66668568

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylbutanoate?
The IUPAC name of (2S)-2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylbutanoate (CID 7622063) is (2S)-2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylbutanoate.
What is the SMILES notation for (2S)-2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylbutanoate?
The canonical SMILES for (2S)-2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylbutanoate is CC[C@H](Sc1nc(CO)cn1Cc1ccc(OC)cc1)C(=O)[O-].
What is the InChIKey of (2S)-2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylbutanoate?
The InChIKey is KUQGVPWUGWHSMN-AWEZNQCLSA-M. The full InChI is InChI=1S/C16H20N2O4S/c1-3-14(15(20)21)23-16-17-12(10-19)9-18(16)8-11-4-6-13(22-2)7-5-11/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-methoxyphenyl)methyl]imidazol-2-yl]sulfanylbutanoate?
(2S)-2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylbutanoate has a molecular weight of 335.41 g/mol, XLogP of 1.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylbutanoate is sourced from PubChem (CID 7622063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).