methyl (3R,4R)-3-methyl-4-[(S)-(1-methylimidazol-2-yl)sulfinyl]-5-phenylpentanoate

C17H22N2O3S — CID 11244541

IUPACmethyl (3R,4R)-3-methyl-4-[(S)-(1-methylimidazol-2-yl)sulfinyl]-5-phenylpentanoate
SMILESCOC(=O)C[C@@H](C)[C@@H](Cc1ccccc1)[S@](=O)c1nccn1C
InChIInChI=1S/C17H22N2O3S/c1-13(11-16(20)22-3)15(12-14-7-5-4-6-8-14)23(21)17-18-9-10-19(17)2/h4-10,13,15H,11-12H2,1-3H3/t13-,15-,23+/m1/s1
InChIKeyNIHWQOHNRIDPMQ-NHBFPYQTSA-N
MW334.44 g/mol
LogP2.34
Rot. Bonds7

About methyl (3R,4R)-3-methyl-4-[(S)-(1-methylimidazol-2-yl)sulfinyl]-5-phenylpentanoate

methyl (3R,4R)-3-methyl-4-[(S)-(1-methylimidazol-2-yl)sulfinyl]-5-phenylpentanoate (PubChem CID 11244541) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is methyl (3R,4R)-3-methyl-4-[(S)-(1-methylimidazol-2-yl)sulfinyl]-5-phenylpentanoate.

Molecular Properties

Compound Namemethyl (3R,4R)-3-methyl-4-[(S)-(1-methylimidazol-2-yl)sulfinyl]-5-phenylpentanoate
PubChem CID11244541
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Namemethyl (3R,4R)-3-methyl-4-[(S)-(1-methylimidazol-2-yl)sulfinyl]-5-phenylpentanoate
SMILESCOC(=O)C[C@@H](C)[C@@H](Cc1ccccc1)[S@](=O)c1nccn1C
InChIInChI=1S/C17H22N2O3S/c1-13(11-16(20)22-3)15(12-14-7-5-4-6-8-14)23(21)17-18-9-10-19(17)2/h4-10,13,15H,11-12H2,1-3H3/t13-,15-,23+/m1/s1
InChIKeyNIHWQOHNRIDPMQ-NHBFPYQTSA-N
XLogP2.34
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3S,4S)-3-methyl-4-(1-methylimidazol-2-yl)sulfinyl-5-phenylpentanoate
CID 102242972
methyl (3R,4R)-3-methyl-4-(1-methylimidazol-2-yl)sulfanyl-5-phenylpentanoate
CID 102243016
methyl 3-hydroxy-4-methyl-5-phenylpentanoate
CID 13094778
methyl (3R)-3-methyl-4-phenylbutanoate
CID 641406
3-(1-methylimidazol-2-yl)-4-phenylbutanoic acid
CID 82385749
methyl (3R)-3-amino-3-(1-methylimidazol-2-yl)propanoate
CID 165494326
2-(aminomethyl)-N-[(1-methylimidazol-2-yl)methyl]-3-phenylpropanamide
CID 63293627
[1-(1-methylimidazol-2-yl)-3-phenylpropan-2-yl]hydrazine
CID 105195404
methyl (3R,4S)-3-methyl-4-nitro-5-phenylpentanoate
CID 129363626
2-[(R)-(1-methylimidazol-2-yl)sulfinyl]-1-phenylethanone
CID 125483540
methyl 3-methyl-4-nitro-5-phenylpentanoate
CID 10800737
methyl 3,4-dihydroxy-4-(1-methylimidazol-2-yl)butanoate
CID 171894999

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-3-methyl-4-[(S)-(1-methylimidazol-2-yl)sulfinyl]-5-phenylpentanoate?
The IUPAC name of methyl (3R,4R)-3-methyl-4-[(S)-(1-methylimidazol-2-yl)sulfinyl]-5-phenylpentanoate (CID 11244541) is methyl (3R,4R)-3-methyl-4-[(S)-(1-methylimidazol-2-yl)sulfinyl]-5-phenylpentanoate.
What is the SMILES notation for methyl (3R,4R)-3-methyl-4-[(S)-(1-methylimidazol-2-yl)sulfinyl]-5-phenylpentanoate?
The canonical SMILES for methyl (3R,4R)-3-methyl-4-[(S)-(1-methylimidazol-2-yl)sulfinyl]-5-phenylpentanoate is COC(=O)C[C@@H](C)[C@@H](Cc1ccccc1)[S@](=O)c1nccn1C.
What is the InChIKey of methyl (3R,4R)-3-methyl-4-[(S)-(1-methylimidazol-2-yl)sulfinyl]-5-phenylpentanoate?
The InChIKey is NIHWQOHNRIDPMQ-NHBFPYQTSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-13(11-16(20)22-3)15(12-14-7-5-4-6-8-14)23(21)17-18-9-10-19(17)2/h4-10,13,15H,11-12H2,1-3H3/t13-,15-,23+/m1/s1.
What are the key properties of methyl (3R,4R)-3-methyl-4-[(S)-(1-methylimidazol-2-yl)sulfinyl]-5-phenylpentanoate?
methyl (3R,4R)-3-methyl-4-[(S)-(1-methylimidazol-2-yl)sulfinyl]-5-phenylpentanoate has a molecular weight of 334.44 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-3-methyl-4-[(S)-(1-methylimidazol-2-yl)sulfinyl]-5-phenylpentanoate is sourced from PubChem (CID 11244541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).