methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-methylpentanoylamino)oxane-2-carboxylate

C19H29NO10 — CID 10113576

IUPACmethyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-methylpentanoylamino)oxane-2-carboxylate
SMILESCCCC(C)C(=O)N[C@@H]1O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H29NO10/c1-7-8-9(2)17(24)20-18-15(29-12(5)23)13(27-10(3)21)14(28-11(4)22)16(30-18)19(25)26-6/h9,13-16,18H,7-8H2,1-6H3,(H,20,24)/t9?,13-,14-,15+,16-,18+/m0/s1
InChIKeyGAKUETRVLXCZGW-KTAAIDHSSA-N
MW431.44 g/mol
LogP0.23
Rot. Bonds8

About methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-methylpentanoylamino)oxane-2-carboxylate

methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-methylpentanoylamino)oxane-2-carboxylate (PubChem CID 10113576) has the molecular formula C19H29NO10 and a molecular weight of 431.44 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-methylpentanoylamino)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-methylpentanoylamino)oxane-2-carboxylate
PubChem CID10113576
Molecular FormulaC19H29NO10
Molecular Weight431.44 g/mol
Exact Mass431.18
IUPAC Namemethyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-methylpentanoylamino)oxane-2-carboxylate
SMILESCCCC(C)C(=O)N[C@@H]1O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H29NO10/c1-7-8-9(2)17(24)20-18-15(29-12(5)23)13(27-10(3)21)14(28-11(4)22)16(30-18)19(25)26-6/h9,13-16,18H,7-8H2,1-6H3,(H,20,24)/t9?,13-,14-,15+,16-,18+/m0/s1
InChIKeyGAKUETRVLXCZGW-KTAAIDHSSA-N
XLogP0.23
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 50.23
H-Bond Donors ≤ 51
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 (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-methylpentanoylamino)oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-methylpentanoylamino)oxane-2-carboxylate (CID 10113576) is methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-methylpentanoylamino)oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-methylpentanoylamino)oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-methylpentanoylamino)oxane-2-carboxylate is CCCC(C)C(=O)N[C@@H]1O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-methylpentanoylamino)oxane-2-carboxylate?
The InChIKey is GAKUETRVLXCZGW-KTAAIDHSSA-N. The full InChI is InChI=1S/C19H29NO10/c1-7-8-9(2)17(24)20-18-15(29-12(5)23)13(27-10(3)21)14(28-11(4)22)16(30-18)19(25)26-6/h9,13-16,18H,7-8H2,1-6H3,(H,20,24)/t9?,13-,14-,15+,16-,18+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-methylpentanoylamino)oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-methylpentanoylamino)oxane-2-carboxylate has a molecular weight of 431.44 g/mol, XLogP of 0.23, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-methylpentanoylamino)oxane-2-carboxylate is sourced from PubChem (CID 10113576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).