[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(1-amino-1-oxopentan-2-yl)oxyoxan-2-yl]methyl acetate

C19H30N2O10 — CID 142489210

IUPAC[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(1-amino-1-oxopentan-2-yl)oxyoxan-2-yl]methyl acetate
SMILESCCCC(O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O)C(N)=O
InChIInChI=1S/C19H30N2O10/c1-6-7-13(18(20)26)30-19-15(21-9(2)22)17(29-12(5)25)16(28-11(4)24)14(31-19)8-27-10(3)23/h13-17,19H,6-8H2,1-5H3,(H2,20,26)(H,21,22)/t13?,14-,15-,16+,17-,19-/m1/s1
InChIKeyJTOYCEBXYKLCGU-ZRAUNAMOSA-N
MW446.45 g/mol
LogP-0.69
Rot. Bonds10

About [(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(1-amino-1-oxopentan-2-yl)oxyoxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(1-amino-1-oxopentan-2-yl)oxyoxan-2-yl]methyl acetate (PubChem CID 142489210) has the molecular formula C19H30N2O10 and a molecular weight of 446.45 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(1-amino-1-oxopentan-2-yl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(1-amino-1-oxopentan-2-yl)oxyoxan-2-yl]methyl acetate
PubChem CID142489210
Molecular FormulaC19H30N2O10
Molecular Weight446.45 g/mol
Exact Mass446.19
IUPAC Name[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(1-amino-1-oxopentan-2-yl)oxyoxan-2-yl]methyl acetate
SMILESCCCC(O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O)C(N)=O
InChIInChI=1S/C19H30N2O10/c1-6-7-13(18(20)26)30-19-15(21-9(2)22)17(29-12(5)25)16(28-11(4)24)14(31-19)8-27-10(3)23/h13-17,19H,6-8H2,1-5H3,(H2,20,26)(H,21,22)/t13?,14-,15-,16+,17-,19-/m1/s1
InChIKeyJTOYCEBXYKLCGU-ZRAUNAMOSA-N
XLogP-0.69
TPSA169.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4R,6R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 24802160
[(2R,3S,4R,5R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 2817447
[(2R,3R,4S,5R,6S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 26470295
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-pentoxyoxan-2-yl]methyl acetate
CID 7155077
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 7111644
[(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
[5-acetamido-3,4-diacetyloxy-6-(2-ethoxyethoxy)oxan-2-yl]methyl acetate
CID 163952927
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-decoxyoxan-2-yl]methyl acetate
CID 124722706
[(2R,3R,4R,5R,6R,7R)-6-acetamido-3,4,5-triacetyloxy-7-methoxyoxepan-2-yl]methyl acetate
CID 102422064
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-methoxyethoxy)oxan-2-yl]methyl acetate
CID 10862370
3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-aminobutanoic acid
CID 59716228

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(1-amino-1-oxopentan-2-yl)oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(1-amino-1-oxopentan-2-yl)oxyoxan-2-yl]methyl acetate (CID 142489210) is [(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(1-amino-1-oxopentan-2-yl)oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(1-amino-1-oxopentan-2-yl)oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(1-amino-1-oxopentan-2-yl)oxyoxan-2-yl]methyl acetate is CCCC(O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O)C(N)=O.
What is the InChIKey of [(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(1-amino-1-oxopentan-2-yl)oxyoxan-2-yl]methyl acetate?
The InChIKey is JTOYCEBXYKLCGU-ZRAUNAMOSA-N. The full InChI is InChI=1S/C19H30N2O10/c1-6-7-13(18(20)26)30-19-15(21-9(2)22)17(29-12(5)25)16(28-11(4)24)14(31-19)8-27-10(3)23/h13-17,19H,6-8H2,1-5H3,(H2,20,26)(H,21,22)/t13?,14-,15-,16+,17-,19-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(1-amino-1-oxopentan-2-yl)oxyoxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(1-amino-1-oxopentan-2-yl)oxyoxan-2-yl]methyl acetate has a molecular weight of 446.45 g/mol, XLogP of -0.69, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(1-amino-1-oxopentan-2-yl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 142489210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).