methyl (2R,3R,4S,5S)-3,4,5-triacetyloxy-2-(phenylcarbamoylamino)oxane-2-carboxylate

C20H24N2O10 — CID 124923168

IUPACmethyl (2R,3R,4S,5S)-3,4,5-triacetyloxy-2-(phenylcarbamoylamino)oxane-2-carboxylate
SMILESCOC(=O)[C@]1(NC(=O)Nc2ccccc2)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C20H24N2O10/c1-11(23)30-15-10-29-20(18(26)28-4,17(32-13(3)25)16(15)31-12(2)24)22-19(27)21-14-8-6-5-7-9-14/h5-9,15-17H,10H2,1-4H3,(H2,21,22,27)/t15-,16-,17+,20+/m0/s1
InChIKeyASOOQLOXFFNXRN-MIALQEHNSA-N
MW452.42 g/mol
LogP0.50
Rot. Bonds6

About methyl (2R,3R,4S,5S)-3,4,5-triacetyloxy-2-(phenylcarbamoylamino)oxane-2-carboxylate

methyl (2R,3R,4S,5S)-3,4,5-triacetyloxy-2-(phenylcarbamoylamino)oxane-2-carboxylate (PubChem CID 124923168) has the molecular formula C20H24N2O10 and a molecular weight of 452.42 g/mol. Its IUPAC name is methyl (2R,3R,4S,5S)-3,4,5-triacetyloxy-2-(phenylcarbamoylamino)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4S,5S)-3,4,5-triacetyloxy-2-(phenylcarbamoylamino)oxane-2-carboxylate
PubChem CID124923168
Molecular FormulaC20H24N2O10
Molecular Weight452.42 g/mol
Exact Mass452.14
IUPAC Namemethyl (2R,3R,4S,5S)-3,4,5-triacetyloxy-2-(phenylcarbamoylamino)oxane-2-carboxylate
SMILESCOC(=O)[C@]1(NC(=O)Nc2ccccc2)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C20H24N2O10/c1-11(23)30-15-10-29-20(18(26)28-4,17(32-13(3)25)16(15)31-12(2)24)22-19(27)21-14-8-6-5-7-9-14/h5-9,15-17H,10H2,1-4H3,(H2,21,22,27)/t15-,16-,17+,20+/m0/s1
InChIKeyASOOQLOXFFNXRN-MIALQEHNSA-N
XLogP0.50
TPSA155.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.42
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4S,5S)-3,4,5-triacetyloxy-2-(phenylcarbamoylamino)oxane-2-carboxylate?
The IUPAC name of methyl (2R,3R,4S,5S)-3,4,5-triacetyloxy-2-(phenylcarbamoylamino)oxane-2-carboxylate (CID 124923168) is methyl (2R,3R,4S,5S)-3,4,5-triacetyloxy-2-(phenylcarbamoylamino)oxane-2-carboxylate.
What is the SMILES notation for methyl (2R,3R,4S,5S)-3,4,5-triacetyloxy-2-(phenylcarbamoylamino)oxane-2-carboxylate?
The canonical SMILES for methyl (2R,3R,4S,5S)-3,4,5-triacetyloxy-2-(phenylcarbamoylamino)oxane-2-carboxylate is COC(=O)[C@]1(NC(=O)Nc2ccccc2)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of methyl (2R,3R,4S,5S)-3,4,5-triacetyloxy-2-(phenylcarbamoylamino)oxane-2-carboxylate?
The InChIKey is ASOOQLOXFFNXRN-MIALQEHNSA-N. The full InChI is InChI=1S/C20H24N2O10/c1-11(23)30-15-10-29-20(18(26)28-4,17(32-13(3)25)16(15)31-12(2)24)22-19(27)21-14-8-6-5-7-9-14/h5-9,15-17H,10H2,1-4H3,(H2,21,22,27)/t15-,16-,17+,20+/m0/s1.
What are the key properties of methyl (2R,3R,4S,5S)-3,4,5-triacetyloxy-2-(phenylcarbamoylamino)oxane-2-carboxylate?
methyl (2R,3R,4S,5S)-3,4,5-triacetyloxy-2-(phenylcarbamoylamino)oxane-2-carboxylate has a molecular weight of 452.42 g/mol, XLogP of 0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4S,5S)-3,4,5-triacetyloxy-2-(phenylcarbamoylamino)oxane-2-carboxylate is sourced from PubChem (CID 124923168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).