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

C20H24N2O10 — CID 51682723

IUPACmethyl (2S,3R,4R,5R)-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+/m1/s1
InChIKeyASOOQLOXFFNXRN-VIPLHTEESA-N
MW452.42 g/mol
LogP0.50
Rot. Bonds6

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

methyl (2S,3R,4R,5R)-3,4,5-triacetyloxy-2-(phenylcarbamoylamino)oxane-2-carboxylate (PubChem CID 51682723) has the molecular formula C20H24N2O10 and a molecular weight of 452.42 g/mol. Its IUPAC name is methyl (2S,3R,4R,5R)-3,4,5-triacetyloxy-2-(phenylcarbamoylamino)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4R,5R)-3,4,5-triacetyloxy-2-(phenylcarbamoylamino)oxane-2-carboxylate
PubChem CID51682723
Molecular FormulaC20H24N2O10
Molecular Weight452.42 g/mol
Exact Mass452.14
IUPAC Namemethyl (2S,3R,4R,5R)-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+/m1/s1
InChIKeyASOOQLOXFFNXRN-VIPLHTEESA-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'}

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

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Launch Full Analysis

Related Compounds

5-Oxo-5-(phenylamino)pentane-1,2,3,4-tetrayl tetraacetate
CID 3126937
2,3-Di(acetyloxy)-4-anilino-1-[1,2-di(acetyloxy)ethyl]-4-oxobutyl acetate
CID 228056
[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-(phenylcarbamoyl)oxan-4-yl] acetate
CID 102349025
[2,3,4,5-Tetraacetyloxy-6-(2-fluoroanilino)-6-oxohexyl] acetate
CID 3593752
[2,3,4,5-Tetraacetyloxy-6-(4-fluoroanilino)-6-oxohexyl] acetate
CID 3934754
[(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-[(4-fluorophenyl)carbamoyl]oxan-4-yl] acetate
CID 11419237
[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-[(4-fluorophenyl)carbamoyl]oxan-4-yl] acetate
CID 102349020
Methyl 2,3,4-tri-O-acetyl-1-deoxy-1-(3-phenylthioureido)-beta-d-glucopyranuronate
CID 5363857
Methyl 2,3,4-tri-O-acetyl-1-(3-(O-aminophenyl)thioureido)-1-deoxy-beta-d-glucopyranuronate
CID 5373051
Npecicketflymt-usyvtknrsa-
CID 44631174
[(2R,3R,4S,5R)-6-anilino-2,3,4,5-tetrakis[(2-deuterioacetyl)oxy]-6-oxohexyl] 2-deuterioacetate
CID 140974184
[(2R,3S,4R,5S)-2,4,5-triacetyloxy-1,6-dianilino-1,6-dioxohexan-3-yl] acetate
CID 2728947

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4R,5R)-3,4,5-triacetyloxy-2-(phenylcarbamoylamino)oxane-2-carboxylate?
The IUPAC name of methyl (2S,3R,4R,5R)-3,4,5-triacetyloxy-2-(phenylcarbamoylamino)oxane-2-carboxylate (CID 51682723) is methyl (2S,3R,4R,5R)-3,4,5-triacetyloxy-2-(phenylcarbamoylamino)oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,4R,5R)-3,4,5-triacetyloxy-2-(phenylcarbamoylamino)oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3R,4R,5R)-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 (2S,3R,4R,5R)-3,4,5-triacetyloxy-2-(phenylcarbamoylamino)oxane-2-carboxylate?
The InChIKey is ASOOQLOXFFNXRN-VIPLHTEESA-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+/m1/s1.
What are the key properties of methyl (2S,3R,4R,5R)-3,4,5-triacetyloxy-2-(phenylcarbamoylamino)oxane-2-carboxylate?
methyl (2S,3R,4R,5R)-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 (2S,3R,4R,5R)-3,4,5-triacetyloxy-2-(phenylcarbamoylamino)oxane-2-carboxylate is sourced from PubChem (CID 51682723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).