(2R,4S,5R)-4-hydroxy-2-methoxy-5-(4-oxopentanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C15H25NO10 — CID 58718665

IUPAC(2R,4S,5R)-4-hydroxy-2-methoxy-5-(4-oxopentanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCO[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(=O)CCC(C)=O)C([C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C15H25NO10/c1-7(18)3-4-10(21)16-11-8(19)5-15(25-2,14(23)24)26-13(11)12(22)9(20)6-17/h8-9,11-13,17,19-20,22H,3-6H2,1-2H3,(H,16,21)(H,23,24)/t8-,9+,11+,12+,13?,15+/m0/s1
InChIKeyQXQGPDGOAXTOHE-ZJTAULOYSA-N
MW379.36 g/mol
LogP-2.87
Rot. Bonds9

About (2R,4S,5R)-4-hydroxy-2-methoxy-5-(4-oxopentanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2R,4S,5R)-4-hydroxy-2-methoxy-5-(4-oxopentanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 58718665) has the molecular formula C15H25NO10 and a molecular weight of 379.36 g/mol. Its IUPAC name is (2R,4S,5R)-4-hydroxy-2-methoxy-5-(4-oxopentanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S,5R)-4-hydroxy-2-methoxy-5-(4-oxopentanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID58718665
Molecular FormulaC15H25NO10
Molecular Weight379.36 g/mol
Exact Mass379.15
IUPAC Name(2R,4S,5R)-4-hydroxy-2-methoxy-5-(4-oxopentanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCO[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(=O)CCC(C)=O)C([C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C15H25NO10/c1-7(18)3-4-10(21)16-11-8(19)5-15(25-2,14(23)24)26-13(11)12(22)9(20)6-17/h8-9,11-13,17,19-20,22H,3-6H2,1-2H3,(H,16,21)(H,23,24)/t8-,9+,11+,12+,13?,15+/m0/s1
InChIKeyQXQGPDGOAXTOHE-ZJTAULOYSA-N
XLogP-2.87
TPSA182.85 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.36
LogP ≤ 5-2.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2R,4S,5R)-4-hydroxy-2-methoxy-5-(4-oxopentanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid with MolForge

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Related Compounds

(4R,5R)-2,4-dihydroxy-5-(4-oxopentanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 121291148
(2S,4S,5R,6R)-4-hydroxy-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 44583547
(2S,4S,5R,6R)-5-benzamido-4-hydroxy-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 44583544
(2R,4R,5R)-4-hydroxy-2-methoxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 90124691
(2R,4S,5R)-4-hydroxy-2-methoxy-5-[[(4E)-4-(methylhydrazinylidene)pentanoyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 58718669
(4S,5R,6R)-5-acetamido-4-hydroxy-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 175567334
(2R,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-6-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-(propylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-5-(propylamino)oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-2-methoxy-5-(propylamino)oxane-2-carboxylic acid
CID 102028042
4-hydroxy-5-[[4-[2-(2-methoxyethoxy)ethoxy]-4-oxobutanoyl]amino]-2-(2-methylpropoxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 162099207
(2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-prop-2-enoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 14072189
(2R,5R)-5-acetamido-4-hydroxy-2-[(3R)-2,3,4,5-tetrahydroxypentoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 71287920
(4S,5R,6R)-2,4-dihydroxy-5-(4-oxohexanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 140519837
5-acetamido-6-[3-[5-acetamido-2-carboxy-6-(1,2-dihydroxybutyl)-4-hydroxyoxan-2-yl]oxy-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid
CID 164764589

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-4-hydroxy-2-methoxy-5-(4-oxopentanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (2R,4S,5R)-4-hydroxy-2-methoxy-5-(4-oxopentanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 58718665) is (2R,4S,5R)-4-hydroxy-2-methoxy-5-(4-oxopentanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2R,4S,5R)-4-hydroxy-2-methoxy-5-(4-oxopentanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (2R,4S,5R)-4-hydroxy-2-methoxy-5-(4-oxopentanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CO[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(=O)CCC(C)=O)C([C@H](O)[C@H](O)CO)O1.
What is the InChIKey of (2R,4S,5R)-4-hydroxy-2-methoxy-5-(4-oxopentanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is QXQGPDGOAXTOHE-ZJTAULOYSA-N. The full InChI is InChI=1S/C15H25NO10/c1-7(18)3-4-10(21)16-11-8(19)5-15(25-2,14(23)24)26-13(11)12(22)9(20)6-17/h8-9,11-13,17,19-20,22H,3-6H2,1-2H3,(H,16,21)(H,23,24)/t8-,9+,11+,12+,13?,15+/m0/s1.
What are the key properties of (2R,4S,5R)-4-hydroxy-2-methoxy-5-(4-oxopentanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(2R,4S,5R)-4-hydroxy-2-methoxy-5-(4-oxopentanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 379.36 g/mol, XLogP of -2.87, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-4-hydroxy-2-methoxy-5-(4-oxopentanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 58718665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).