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

C15H25NO10 — CID 140519837

IUPAC(4S,5R,6R)-2,4-dihydroxy-5-(4-oxohexanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCCC(=O)CCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C15H25NO10/c1-2-7(18)3-4-10(21)16-11-8(19)5-15(25,14(23)24)26-13(11)12(22)9(20)6-17/h8-9,11-13,17,19-20,22,25H,2-6H2,1H3,(H,16,21)(H,23,24)/t8-,9+,11+,12+,13+,15?/m0/s1
InChIKeyGKEJXIJBDDNDER-CIOHLJSHSA-N
MW379.36 g/mol
LogP-3.13
Rot. Bonds9

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

(4S,5R,6R)-2,4-dihydroxy-5-(4-oxohexanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 140519837) has the molecular formula C15H25NO10 and a molecular weight of 379.36 g/mol. Its IUPAC name is (4S,5R,6R)-2,4-dihydroxy-5-(4-oxohexanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(4S,5R,6R)-2,4-dihydroxy-5-(4-oxohexanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID140519837
Molecular FormulaC15H25NO10
Molecular Weight379.36 g/mol
Exact Mass379.15
IUPAC Name(4S,5R,6R)-2,4-dihydroxy-5-(4-oxohexanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCCC(=O)CCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C15H25NO10/c1-2-7(18)3-4-10(21)16-11-8(19)5-15(25,14(23)24)26-13(11)12(22)9(20)6-17/h8-9,11-13,17,19-20,22,25H,2-6H2,1H3,(H,16,21)(H,23,24)/t8-,9+,11+,12+,13+,15?/m0/s1
InChIKeyGKEJXIJBDDNDER-CIOHLJSHSA-N
XLogP-3.13
TPSA193.85 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.36
LogP ≤ 5-3.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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Related Compounds

(4S,5R,6R)-5-(butanoylamino)-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 174311492
(4R,5R)-2,4-dihydroxy-5-(4-oxopentanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 121291148
(2S,4S,5S,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 93044160
2,4-dihydroxy-5-(pent-4-ynoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 59859479
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl](313C)oxane-2-carboxylic acid
CID 102405722
(2R,5R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 102004932
(5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 122374560
(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-(6-aminohexanoylamino)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 67882968
(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

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-2,4-dihydroxy-5-(4-oxohexanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (4S,5R,6R)-2,4-dihydroxy-5-(4-oxohexanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 140519837) is (4S,5R,6R)-2,4-dihydroxy-5-(4-oxohexanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (4S,5R,6R)-2,4-dihydroxy-5-(4-oxohexanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (4S,5R,6R)-2,4-dihydroxy-5-(4-oxohexanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CCC(=O)CCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O.
What is the InChIKey of (4S,5R,6R)-2,4-dihydroxy-5-(4-oxohexanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is GKEJXIJBDDNDER-CIOHLJSHSA-N. The full InChI is InChI=1S/C15H25NO10/c1-2-7(18)3-4-10(21)16-11-8(19)5-15(25,14(23)24)26-13(11)12(22)9(20)6-17/h8-9,11-13,17,19-20,22,25H,2-6H2,1H3,(H,16,21)(H,23,24)/t8-,9+,11+,12+,13+,15?/m0/s1.
What are the key properties of (4S,5R,6R)-2,4-dihydroxy-5-(4-oxohexanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(4S,5R,6R)-2,4-dihydroxy-5-(4-oxohexanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 379.36 g/mol, XLogP of -3.13, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-2,4-dihydroxy-5-(4-oxohexanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 140519837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).