1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid

C20H28N2O9 — CID 154954250

IUPAC1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](COC(=O)[C@@H](N)C(C)C)O[C@H]1N1C=CCC(C(=O)O)=C1
InChIInChI=1S/C20H28N2O9/c1-10(2)15(21)20(27)28-9-14-16(29-11(3)23)17(30-12(4)24)18(31-14)22-7-5-6-13(8-22)19(25)26/h5,7-8,10,14-18H,6,9,21H2,1-4H3,(H,25,26)/t14-,15+,16-,17-,18-/m1/s1
InChIKeyRVQWURCURBEOJB-CWQOZTLDSA-N
MW440.45 g/mol
LogP0.29
Rot. Bonds8

About 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid

1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid (PubChem CID 154954250) has the molecular formula C20H28N2O9 and a molecular weight of 440.45 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid
PubChem CID154954250
Molecular FormulaC20H28N2O9
Molecular Weight440.45 g/mol
Exact Mass440.18
IUPAC Name1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](COC(=O)[C@@H](N)C(C)C)O[C@H]1N1C=CCC(C(=O)O)=C1
InChIInChI=1S/C20H28N2O9/c1-10(2)15(21)20(27)28-9-14-16(29-11(3)23)17(30-12(4)24)18(31-14)22-7-5-6-13(8-22)19(25)26/h5,7-8,10,14-18H,6,9,21H2,1-4H3,(H,25,26)/t14-,15+,16-,17-,18-/m1/s1
InChIKeyRVQWURCURBEOJB-CWQOZTLDSA-N
XLogP0.29
TPSA154.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid with MolForge

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Related Compounds

1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[[(2S)-2-aminopropanoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid
CID 167256024
1-[(2R,3R,4R,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-3-(2-amino-3-methylbutanoyl)oxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid
CID 170107458
[4-[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carbonyl]oxyphenyl] 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate
CID 139387813
1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-(propan-2-ylamino)phosphoryl]oxyethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid
CID 155425541
1-[(2R,3R,4R,5R)-4-[(2S)-2-aminobut-3-ynoyl]oxy-3-[(2S)-2-aminopropanoyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid
CID 167255326
[(2R,3R,4R,5R)-5-(3-acetyl-4H-pyridin-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate
CID 174117184
[(2R,3R,4R,5R)-2-(3-carbamoyl-4H-pyridin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 160978673
4-O-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methyl] 1-O-methyl butanedioate
CID 159990842
[4-[1-[1-[(2R,3R,4R,5S)-3-acetyloxy-5-(acetyloxymethyl)-4-methyloxolan-2-yl]-4H-pyridin-3-yl]ethenoxy]cyclohexyl] 1-[(2R,3R,4S,5R)-4-acetyloxy-5-(acetyloxymethyl)-3-methyloxolan-2-yl]-4H-pyridine-3-carboxylate
CID 158927691
1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid
CID 161300667
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid
CID 170106535
(3S)-4-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid
CID 154954348

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid?
The IUPAC name of 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid (CID 154954250) is 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid?
The canonical SMILES for 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](COC(=O)[C@@H](N)C(C)C)O[C@H]1N1C=CCC(C(=O)O)=C1.
What is the InChIKey of 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid?
The InChIKey is RVQWURCURBEOJB-CWQOZTLDSA-N. The full InChI is InChI=1S/C20H28N2O9/c1-10(2)15(21)20(27)28-9-14-16(29-11(3)23)17(30-12(4)24)18(31-14)22-7-5-6-13(8-22)19(25)26/h5,7-8,10,14-18H,6,9,21H2,1-4H3,(H,25,26)/t14-,15+,16-,17-,18-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid?
1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid has a molecular weight of 440.45 g/mol, XLogP of 0.29, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 154954250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).