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

C14H23NO10 — CID 121291148

IUPAC(4R,5R)-2,4-dihydroxy-5-(4-oxopentanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)CCC(=O)N[C@H]1C([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@H]1O
InChIInChI=1S/C14H23NO10/c1-6(17)2-3-9(20)15-10-7(18)4-14(24,13(22)23)25-12(10)11(21)8(19)5-16/h7-8,10-12,16,18-19,21,24H,2-5H2,1H3,(H,15,20)(H,22,23)/t7-,8-,10-,11-,12?,14?/m1/s1
InChIKeyXORQVYPMXNTUFA-KNXIJNFBSA-N
MW365.34 g/mol
LogP-3.52
Rot. Bonds8

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

(4R,5R)-2,4-dihydroxy-5-(4-oxopentanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 121291148) has the molecular formula C14H23NO10 and a molecular weight of 365.34 g/mol. Its IUPAC name is (4R,5R)-2,4-dihydroxy-5-(4-oxopentanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5R)-2,4-dihydroxy-5-(4-oxopentanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID121291148
Molecular FormulaC14H23NO10
Molecular Weight365.34 g/mol
Exact Mass365.13
IUPAC Name(4R,5R)-2,4-dihydroxy-5-(4-oxopentanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)CCC(=O)N[C@H]1C([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@H]1O
InChIInChI=1S/C14H23NO10/c1-6(17)2-3-9(20)15-10-7(18)4-14(24,13(22)23)25-12(10)11(21)8(19)5-16/h7-8,10-12,16,18-19,21,24H,2-5H2,1H3,(H,15,20)(H,22,23)/t7-,8-,10-,11-,12?,14?/m1/s1
InChIKeyXORQVYPMXNTUFA-KNXIJNFBSA-N
XLogP-3.52
TPSA193.85 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.34
LogP ≤ 5-3.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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

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Related Compounds

(4S,5R,6R)-2,4-dihydroxy-5-(4-oxohexanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 140519837
(4S,5R,6R)-5-(butanoylamino)-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 174311492
(2S,4S,5S,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 93044160
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl](313C)oxane-2-carboxylic acid
CID 102405722
(5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 122374560
(2R,5R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 102004932
(2S,4R,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 42553514
(2S,4S,5R,6R)-5-(acetyl(15N)amino)-2,4-dihydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 169432696
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;hydrate
CID 68765363
(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;gold
CID 174845928
2,4-dihydroxy-5-(pent-4-ynoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 59859479
(2R,4S,5R)-4-hydroxy-2-methoxy-5-(4-oxopentanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 58718665

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2,4-dihydroxy-5-(4-oxopentanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (4R,5R)-2,4-dihydroxy-5-(4-oxopentanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 121291148) is (4R,5R)-2,4-dihydroxy-5-(4-oxopentanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (4R,5R)-2,4-dihydroxy-5-(4-oxopentanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (4R,5R)-2,4-dihydroxy-5-(4-oxopentanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)CCC(=O)N[C@H]1C([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@H]1O.
What is the InChIKey of (4R,5R)-2,4-dihydroxy-5-(4-oxopentanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is XORQVYPMXNTUFA-KNXIJNFBSA-N. The full InChI is InChI=1S/C14H23NO10/c1-6(17)2-3-9(20)15-10-7(18)4-14(24,13(22)23)25-12(10)11(21)8(19)5-16/h7-8,10-12,16,18-19,21,24H,2-5H2,1H3,(H,15,20)(H,22,23)/t7-,8-,10-,11-,12?,14?/m1/s1.
What are the key properties of (4R,5R)-2,4-dihydroxy-5-(4-oxopentanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(4R,5R)-2,4-dihydroxy-5-(4-oxopentanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 365.34 g/mol, XLogP of -3.52, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2,4-dihydroxy-5-(4-oxopentanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 121291148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).