(2R,4R,5R)-5-acetamido-4-acetyloxy-2-amino-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylic acid

C19H28N2O12 — CID 126723506

IUPAC(2R,4R,5R)-5-acetamido-4-acetyloxy-2-amino-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1C(C(OC(C)=O)C(COC(C)=O)OC(C)=O)O[C@@](N)(C(=O)O)C[C@H]1OC(C)=O
InChIInChI=1S/C19H28N2O12/c1-8(22)21-15-13(30-10(3)24)6-19(20,18(27)28)33-17(15)16(32-12(5)26)14(31-11(4)25)7-29-9(2)23/h13-17H,6-7,20H2,1-5H3,(H,21,22)(H,27,28)/t13-,14?,15-,16?,17?,19-/m1/s1
InChIKeyWGBICGXJSFYUCN-CROMRVSBSA-N
MW476.44 g/mol
LogP-1.62
Rot. Bonds9

About (2R,4R,5R)-5-acetamido-4-acetyloxy-2-amino-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylic acid

(2R,4R,5R)-5-acetamido-4-acetyloxy-2-amino-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylic acid (PubChem CID 126723506) has the molecular formula C19H28N2O12 and a molecular weight of 476.44 g/mol. Its IUPAC name is (2R,4R,5R)-5-acetamido-4-acetyloxy-2-amino-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R,5R)-5-acetamido-4-acetyloxy-2-amino-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylic acid
PubChem CID126723506
Molecular FormulaC19H28N2O12
Molecular Weight476.44 g/mol
Exact Mass476.16
IUPAC Name(2R,4R,5R)-5-acetamido-4-acetyloxy-2-amino-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1C(C(OC(C)=O)C(COC(C)=O)OC(C)=O)O[C@@](N)(C(=O)O)C[C@H]1OC(C)=O
InChIInChI=1S/C19H28N2O12/c1-8(22)21-15-13(30-10(3)24)6-19(20,18(27)28)33-17(15)16(32-12(5)26)14(31-11(4)25)7-29-9(2)23/h13-17H,6-7,20H2,1-5H3,(H,21,22)(H,27,28)/t13-,14?,15-,16?,17?,19-/m1/s1
InChIKeyWGBICGXJSFYUCN-CROMRVSBSA-N
XLogP-1.62
TPSA206.85 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.44
LogP ≤ 5-1.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2R,4R,5R)-5-acetamido-4-acetyloxy-2-amino-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylic acid
CID 86757715
methyl (2S,4R,5R)-5-acetamido-4-acetyloxy-2-hydroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 130335613
methyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 12897688
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-dimethoxyphosphanyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10940885
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-azido-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 15336064
methyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-phenoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 101370544
methyl (2R,4S,5R,6R)-5-acetamido-2-[6-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxyhexa-2,4-diynoxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 177417703
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-prop-2-enoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 11295512
prop-2-enyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 134936576
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-cyclohexyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 102371613
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[acetyloxy(dimethoxyphosphoryl)methyl]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 15343763
methyl (2R,4S,5R,6S)-5-acetamido-4-acetyloxy-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 124577919

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-5-acetamido-4-acetyloxy-2-amino-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylic acid?
The IUPAC name of (2R,4R,5R)-5-acetamido-4-acetyloxy-2-amino-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylic acid (CID 126723506) is (2R,4R,5R)-5-acetamido-4-acetyloxy-2-amino-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylic acid.
What is the SMILES notation for (2R,4R,5R)-5-acetamido-4-acetyloxy-2-amino-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylic acid?
The canonical SMILES for (2R,4R,5R)-5-acetamido-4-acetyloxy-2-amino-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylic acid is CC(=O)N[C@H]1C(C(OC(C)=O)C(COC(C)=O)OC(C)=O)O[C@@](N)(C(=O)O)C[C@H]1OC(C)=O.
What is the InChIKey of (2R,4R,5R)-5-acetamido-4-acetyloxy-2-amino-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylic acid?
The InChIKey is WGBICGXJSFYUCN-CROMRVSBSA-N. The full InChI is InChI=1S/C19H28N2O12/c1-8(22)21-15-13(30-10(3)24)6-19(20,18(27)28)33-17(15)16(32-12(5)26)14(31-11(4)25)7-29-9(2)23/h13-17H,6-7,20H2,1-5H3,(H,21,22)(H,27,28)/t13-,14?,15-,16?,17?,19-/m1/s1.
What are the key properties of (2R,4R,5R)-5-acetamido-4-acetyloxy-2-amino-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylic acid?
(2R,4R,5R)-5-acetamido-4-acetyloxy-2-amino-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylic acid has a molecular weight of 476.44 g/mol, XLogP of -1.62, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R)-5-acetamido-4-acetyloxy-2-amino-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 126723506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).