methyl 5-[(2S,3R,4R)-4-benzamido-3-methylsulfonyloxythiolan-2-yl]pentanoate

C18H25NO6S2 — CID 124766687

IUPACmethyl 5-[(2S,3R,4R)-4-benzamido-3-methylsulfonyloxythiolan-2-yl]pentanoate
SMILESCOC(=O)CCCC[C@@H]1SC[C@H](NC(=O)c2ccccc2)[C@H]1OS(C)(=O)=O
InChIInChI=1S/C18H25NO6S2/c1-24-16(20)11-7-6-10-15-17(25-27(2,22)23)14(12-26-15)19-18(21)13-8-4-3-5-9-13/h3-5,8-9,14-15,17H,6-7,10-12H2,1-2H3,(H,19,21)/t14-,15-,17+/m0/s1
InChIKeyNWNDHJXWNGVMQZ-YQQAZPJKSA-N
MW415.53 g/mol
LogP1.98
Rot. Bonds9

About methyl 5-[(2S,3R,4R)-4-benzamido-3-methylsulfonyloxythiolan-2-yl]pentanoate

methyl 5-[(2S,3R,4R)-4-benzamido-3-methylsulfonyloxythiolan-2-yl]pentanoate (PubChem CID 124766687) has the molecular formula C18H25NO6S2 and a molecular weight of 415.53 g/mol. Its IUPAC name is methyl 5-[(2S,3R,4R)-4-benzamido-3-methylsulfonyloxythiolan-2-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(2S,3R,4R)-4-benzamido-3-methylsulfonyloxythiolan-2-yl]pentanoate
PubChem CID124766687
Molecular FormulaC18H25NO6S2
Molecular Weight415.53 g/mol
Exact Mass415.11
IUPAC Namemethyl 5-[(2S,3R,4R)-4-benzamido-3-methylsulfonyloxythiolan-2-yl]pentanoate
SMILESCOC(=O)CCCC[C@@H]1SC[C@H](NC(=O)c2ccccc2)[C@H]1OS(C)(=O)=O
InChIInChI=1S/C18H25NO6S2/c1-24-16(20)11-7-6-10-15-17(25-27(2,22)23)14(12-26-15)19-18(21)13-8-4-3-5-9-13/h3-5,8-9,14-15,17H,6-7,10-12H2,1-2H3,(H,19,21)/t14-,15-,17+/m0/s1
InChIKeyNWNDHJXWNGVMQZ-YQQAZPJKSA-N
XLogP1.98
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl 5-[(2S,3R,4R)-4-benzamido-3-methylsulfonyloxythiolan-2-yl]pentanoate with MolForge

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Related Compounds

methyl 5-[(2S,3R,4R)-3-acetyloxy-4-benzamidothiolan-2-yl]pentanoate
CID 7452598
methyl 5-[(2S,3R,4R)-3,4-dibenzamidothiolan-2-yl]pentanoate
CID 124716300
methyl 5-[(2S,3S,4R)-3,4-dibenzamidothiolan-2-yl]pentanoate
CID 26413354
ethyl 5-[(2S,3R,4S)-3,4-dibenzamidothiolan-2-yl]pentanoate
CID 51424328
5-[(2S,3S,4S)-4-benzamido-3-hydroxythiolan-2-yl]pentanoic acid
CID 26434661
[(2S,3R,4R,5R)-5-benzamido-2-methoxy-3-methylsulfonyloxyoxan-4-yl] methanesulfonate
CID 98535617
methyl (5Z)-5-[(3R,4S)-3-acetamido-4-benzamidothiolan-2-ylidene]pentanoate
CID 7432080
methyl 5-benzamidooxypentanoate
CID 87652749
acetyl (5R)-5-[(2R,3R,4S)-3-acetyloxy-4-benzamidothiolan-2-yl]-5-(hydroxyamino)pentanoate
CID 162847472
methyl 4-benzamidobutanoate
CID 13197711
[2-(aminomethyl)-5-benzamido-4,6-dimethoxyoxan-3-yl] methanesulfonate
CID 3455692
[(2R,3R,4S)-4-azaniumyl-2-(5-methoxy-5-oxopentyl)thiolan-3-yl]azanium
CID 7065595

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2S,3R,4R)-4-benzamido-3-methylsulfonyloxythiolan-2-yl]pentanoate?
The IUPAC name of methyl 5-[(2S,3R,4R)-4-benzamido-3-methylsulfonyloxythiolan-2-yl]pentanoate (CID 124766687) is methyl 5-[(2S,3R,4R)-4-benzamido-3-methylsulfonyloxythiolan-2-yl]pentanoate.
What is the SMILES notation for methyl 5-[(2S,3R,4R)-4-benzamido-3-methylsulfonyloxythiolan-2-yl]pentanoate?
The canonical SMILES for methyl 5-[(2S,3R,4R)-4-benzamido-3-methylsulfonyloxythiolan-2-yl]pentanoate is COC(=O)CCCC[C@@H]1SC[C@H](NC(=O)c2ccccc2)[C@H]1OS(C)(=O)=O.
What is the InChIKey of methyl 5-[(2S,3R,4R)-4-benzamido-3-methylsulfonyloxythiolan-2-yl]pentanoate?
The InChIKey is NWNDHJXWNGVMQZ-YQQAZPJKSA-N. The full InChI is InChI=1S/C18H25NO6S2/c1-24-16(20)11-7-6-10-15-17(25-27(2,22)23)14(12-26-15)19-18(21)13-8-4-3-5-9-13/h3-5,8-9,14-15,17H,6-7,10-12H2,1-2H3,(H,19,21)/t14-,15-,17+/m0/s1.
What are the key properties of methyl 5-[(2S,3R,4R)-4-benzamido-3-methylsulfonyloxythiolan-2-yl]pentanoate?
methyl 5-[(2S,3R,4R)-4-benzamido-3-methylsulfonyloxythiolan-2-yl]pentanoate has a molecular weight of 415.53 g/mol, XLogP of 1.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2S,3R,4R)-4-benzamido-3-methylsulfonyloxythiolan-2-yl]pentanoate is sourced from PubChem (CID 124766687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).