[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(1,4-diamino-1-oxobutan-2-yl)oxan-2-yl]methyl acetate

C18H29N3O9 — CID 67868233

IUPAC[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(1,4-diamino-1-oxobutan-2-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1C(CCN)C(N)=O
InChIInChI=1S/C18H29N3O9/c1-8(22)21-14-15(12(5-6-19)18(20)26)30-13(7-27-9(2)23)16(28-10(3)24)17(14)29-11(4)25/h12-17H,5-7,19H2,1-4H3,(H2,20,26)(H,21,22)/t12?,13-,14+,15+,16-,17-/m1/s1
InChIKeyZKRQPFGTBMUBNG-HUVXYLLVSA-N
MW431.44 g/mol
LogP-1.86
Rot. Bonds9

About [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(1,4-diamino-1-oxobutan-2-yl)oxan-2-yl]methyl acetate

[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(1,4-diamino-1-oxobutan-2-yl)oxan-2-yl]methyl acetate (PubChem CID 67868233) has the molecular formula C18H29N3O9 and a molecular weight of 431.44 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(1,4-diamino-1-oxobutan-2-yl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(1,4-diamino-1-oxobutan-2-yl)oxan-2-yl]methyl acetate
PubChem CID67868233
Molecular FormulaC18H29N3O9
Molecular Weight431.44 g/mol
Exact Mass431.19
IUPAC Name[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(1,4-diamino-1-oxobutan-2-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1C(CCN)C(N)=O
InChIInChI=1S/C18H29N3O9/c1-8(22)21-14-15(12(5-6-19)18(20)26)30-13(7-27-9(2)23)16(28-10(3)24)17(14)29-11(4)25/h12-17H,5-7,19H2,1-4H3,(H2,20,26)(H,21,22)/t12?,13-,14+,15+,16-,17-/m1/s1
InChIKeyZKRQPFGTBMUBNG-HUVXYLLVSA-N
XLogP-1.86
TPSA186.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 5-1.86
H-Bond Donors ≤ 53
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 [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(1,4-diamino-1-oxobutan-2-yl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(1,4-diamino-1-oxobutan-2-yl)oxan-2-yl]methyl acetate (CID 67868233) is [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(1,4-diamino-1-oxobutan-2-yl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(1,4-diamino-1-oxobutan-2-yl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(1,4-diamino-1-oxobutan-2-yl)oxan-2-yl]methyl acetate is CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1C(CCN)C(N)=O.
What is the InChIKey of [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(1,4-diamino-1-oxobutan-2-yl)oxan-2-yl]methyl acetate?
The InChIKey is ZKRQPFGTBMUBNG-HUVXYLLVSA-N. The full InChI is InChI=1S/C18H29N3O9/c1-8(22)21-14-15(12(5-6-19)18(20)26)30-13(7-27-9(2)23)16(28-10(3)24)17(14)29-11(4)25/h12-17H,5-7,19H2,1-4H3,(H2,20,26)(H,21,22)/t12?,13-,14+,15+,16-,17-/m1/s1.
What are the key properties of [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(1,4-diamino-1-oxobutan-2-yl)oxan-2-yl]methyl acetate?
[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(1,4-diamino-1-oxobutan-2-yl)oxan-2-yl]methyl acetate has a molecular weight of 431.44 g/mol, XLogP of -1.86, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(1,4-diamino-1-oxobutan-2-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 67868233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).