methyl (4R,5R)-3,4,5-triacetyloxy-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]oxane-2-carboxylate

C19H29NO11 — CID 177418404

IUPACmethyl (4R,5R)-3,4,5-triacetyloxy-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]oxane-2-carboxylate
SMILESCOC(=O)C(NC1(C(=O)OC)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1OC(C)=O)C(C)C
InChIInChI=1S/C19H29NO11/c1-9(2)14(17(24)26-6)20-19(18(25)27-7)16(31-12(5)23)15(30-11(4)22)13(8-28-19)29-10(3)21/h9,13-16,20H,8H2,1-7H3/t13-,14?,15-,16?,19?/m1/s1
InChIKeyQYZMCNYPAUETLM-OLRDNMBDSA-N
MW447.44 g/mol
LogP-0.53
Rot. Bonds8

About methyl (4R,5R)-3,4,5-triacetyloxy-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]oxane-2-carboxylate

methyl (4R,5R)-3,4,5-triacetyloxy-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]oxane-2-carboxylate (PubChem CID 177418404) has the molecular formula C19H29NO11 and a molecular weight of 447.44 g/mol. Its IUPAC name is methyl (4R,5R)-3,4,5-triacetyloxy-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R)-3,4,5-triacetyloxy-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]oxane-2-carboxylate
PubChem CID177418404
Molecular FormulaC19H29NO11
Molecular Weight447.44 g/mol
Exact Mass447.17
IUPAC Namemethyl (4R,5R)-3,4,5-triacetyloxy-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]oxane-2-carboxylate
SMILESCOC(=O)C(NC1(C(=O)OC)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1OC(C)=O)C(C)C
InChIInChI=1S/C19H29NO11/c1-9(2)14(17(24)26-6)20-19(18(25)27-7)16(31-12(5)23)15(30-11(4)22)13(8-28-19)29-10(3)21/h9,13-16,20H,8H2,1-7H3/t13-,14?,15-,16?,19?/m1/s1
InChIKeyQYZMCNYPAUETLM-OLRDNMBDSA-N
XLogP-0.53
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.44
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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 (4R,5R)-3,4,5-triacetyloxy-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]oxane-2-carboxylate?
The IUPAC name of methyl (4R,5R)-3,4,5-triacetyloxy-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]oxane-2-carboxylate (CID 177418404) is methyl (4R,5R)-3,4,5-triacetyloxy-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]oxane-2-carboxylate.
What is the SMILES notation for methyl (4R,5R)-3,4,5-triacetyloxy-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]oxane-2-carboxylate?
The canonical SMILES for methyl (4R,5R)-3,4,5-triacetyloxy-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]oxane-2-carboxylate is COC(=O)C(NC1(C(=O)OC)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1OC(C)=O)C(C)C.
What is the InChIKey of methyl (4R,5R)-3,4,5-triacetyloxy-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]oxane-2-carboxylate?
The InChIKey is QYZMCNYPAUETLM-OLRDNMBDSA-N. The full InChI is InChI=1S/C19H29NO11/c1-9(2)14(17(24)26-6)20-19(18(25)27-7)16(31-12(5)23)15(30-11(4)22)13(8-28-19)29-10(3)21/h9,13-16,20H,8H2,1-7H3/t13-,14?,15-,16?,19?/m1/s1.
What are the key properties of methyl (4R,5R)-3,4,5-triacetyloxy-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]oxane-2-carboxylate?
methyl (4R,5R)-3,4,5-triacetyloxy-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]oxane-2-carboxylate has a molecular weight of 447.44 g/mol, XLogP of -0.53, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R)-3,4,5-triacetyloxy-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]oxane-2-carboxylate is sourced from PubChem (CID 177418404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).