3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-aminobutanoic acid

C18H28N2O11 — CID 59716228

IUPAC3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-aminobutanoic acid
SMILESCC(=O)NC1C(OC(C)C(N)C(=O)O)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C18H28N2O11/c1-7(13(19)17(25)26)28-18-14(20-8(2)21)16(30-11(5)24)15(29-10(4)23)12(31-18)6-27-9(3)22/h7,12-16,18H,6,19H2,1-5H3,(H,20,21)(H,25,26)
InChIKeyFKLRVDCXGWJCEC-UHFFFAOYSA-N
MW448.43 g/mol
LogP-1.54
Rot. Bonds9

About 3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-aminobutanoic acid

3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-aminobutanoic acid (PubChem CID 59716228) has the molecular formula C18H28N2O11 and a molecular weight of 448.43 g/mol. Its IUPAC name is 3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-aminobutanoic acid.

Molecular Properties

Compound Name3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-aminobutanoic acid
PubChem CID59716228
Molecular FormulaC18H28N2O11
Molecular Weight448.43 g/mol
Exact Mass448.17
IUPAC Name3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-aminobutanoic acid
SMILESCC(=O)NC1C(OC(C)C(N)C(=O)O)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C18H28N2O11/c1-7(13(19)17(25)26)28-18-14(20-8(2)21)16(30-11(5)24)15(29-10(4)23)12(31-18)6-27-9(3)22/h7,12-16,18H,6,19H2,1-5H3,(H,20,21)(H,25,26)
InChIKeyFKLRVDCXGWJCEC-UHFFFAOYSA-N
XLogP-1.54
TPSA189.78 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.43
LogP ≤ 5-1.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-aminobutanoic acid with MolForge

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Related Compounds

tert-butyl (2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-aminobutanoate
CID 23241447
[(2R,3S,4R,5R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 2817447
[(3S,4R,6R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 24802160
[(2R,3R,4S,5R,6S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 26470295
2-[3-acetamido-5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-acetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxypropanoic acid
CID 3550023
[(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 1286720
[(3R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 134833389
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 7111644
[(2R,3R,4R,5R,6R,7R)-6-acetamido-3,4,5-triacetyloxy-7-methoxyoxepan-2-yl]methyl acetate
CID 102422064
(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-aminobutanoic acid
CID 10914240
[(2R,3S,4S,5S)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,6-diacetyloxyoxan-2-yl]methyl acetate
CID 71299525
(2S,3R)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-aminobutanoic acid
CID 101084997

Frequently Asked Questions

What is the IUPAC name of 3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-aminobutanoic acid?
The IUPAC name of 3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-aminobutanoic acid (CID 59716228) is 3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-aminobutanoic acid.
What is the SMILES notation for 3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-aminobutanoic acid?
The canonical SMILES for 3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-aminobutanoic acid is CC(=O)NC1C(OC(C)C(N)C(=O)O)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of 3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-aminobutanoic acid?
The InChIKey is FKLRVDCXGWJCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O11/c1-7(13(19)17(25)26)28-18-14(20-8(2)21)16(30-11(5)24)15(29-10(4)23)12(31-18)6-27-9(3)22/h7,12-16,18H,6,19H2,1-5H3,(H,20,21)(H,25,26).
What are the key properties of 3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-aminobutanoic acid?
3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-aminobutanoic acid has a molecular weight of 448.43 g/mol, XLogP of -1.54, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-aminobutanoic acid is sourced from PubChem (CID 59716228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).