methyl 2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]acetate

C17H24N2O6 — CID 53382557

IUPACmethyl 2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1CC[C@H](NC(=O)Nc2ccc(OC)cc2)[C@@H](CO)O1
InChIInChI=1S/C17H24N2O6/c1-23-12-5-3-11(4-6-12)18-17(22)19-14-8-7-13(9-16(21)24-2)25-15(14)10-20/h3-6,13-15,20H,7-10H2,1-2H3,(H2,18,19,22)/t13-,14-,15+/m0/s1
InChIKeyTZZTUIKFWMJAJP-SOUVJXGZSA-N
MW352.39 g/mol
LogP1.29
Rot. Bonds6

About methyl 2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]acetate

methyl 2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]acetate (PubChem CID 53382557) has the molecular formula C17H24N2O6 and a molecular weight of 352.39 g/mol. Its IUPAC name is methyl 2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]acetate
PubChem CID53382557
Molecular FormulaC17H24N2O6
Molecular Weight352.39 g/mol
Exact Mass352.16
IUPAC Namemethyl 2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1CC[C@H](NC(=O)Nc2ccc(OC)cc2)[C@@H](CO)O1
InChIInChI=1S/C17H24N2O6/c1-23-12-5-3-11(4-6-12)18-17(22)19-14-8-7-13(9-16(21)24-2)25-15(14)10-20/h3-6,13-15,20H,7-10H2,1-2H3,(H2,18,19,22)/t13-,14-,15+/m0/s1
InChIKeyTZZTUIKFWMJAJP-SOUVJXGZSA-N
XLogP1.29
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]acetate (CID 53382557) is methyl 2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]acetate is COC(=O)C[C@@H]1CC[C@H](NC(=O)Nc2ccc(OC)cc2)[C@@H](CO)O1.
What is the InChIKey of methyl 2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]acetate?
The InChIKey is TZZTUIKFWMJAJP-SOUVJXGZSA-N. The full InChI is InChI=1S/C17H24N2O6/c1-23-12-5-3-11(4-6-12)18-17(22)19-14-8-7-13(9-16(21)24-2)25-15(14)10-20/h3-6,13-15,20H,7-10H2,1-2H3,(H2,18,19,22)/t13-,14-,15+/m0/s1.
What are the key properties of methyl 2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]acetate?
methyl 2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]acetate has a molecular weight of 352.39 g/mol, XLogP of 1.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]acetate is sourced from PubChem (CID 53382557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).