methyl (2S)-2-[[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-4-yl]oxyacetyl]amino]-4-methylpentanoate

C23H43NO9 — CID 10552609

IUPACmethyl (2S)-2-[[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-4-yl]oxyacetyl]amino]-4-methylpentanoate
SMILESCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OCC(=O)N[C@@H](CC(C)C)C(=O)OC)[C@H]1O
InChIInChI=1S/C23H43NO9/c1-5-6-7-8-9-10-11-31-23-20(28)21(19(27)17(13-25)33-23)32-14-18(26)24-16(12-15(2)3)22(29)30-4/h15-17,19-21,23,25,27-28H,5-14H2,1-4H3,(H,24,26)/t16-,17+,19-,20+,21-,23+/m0/s1
InChIKeyFXBAQGZIOFHSGG-RIFPNOSISA-N
MW477.60 g/mol
LogP0.89
Rot. Bonds16

About methyl (2S)-2-[[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-4-yl]oxyacetyl]amino]-4-methylpentanoate

methyl (2S)-2-[[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-4-yl]oxyacetyl]amino]-4-methylpentanoate (PubChem CID 10552609) has the molecular formula C23H43NO9 and a molecular weight of 477.60 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-4-yl]oxyacetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-4-yl]oxyacetyl]amino]-4-methylpentanoate
PubChem CID10552609
Molecular FormulaC23H43NO9
Molecular Weight477.60 g/mol
Exact Mass477.29
IUPAC Namemethyl (2S)-2-[[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-4-yl]oxyacetyl]amino]-4-methylpentanoate
SMILESCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OCC(=O)N[C@@H](CC(C)C)C(=O)OC)[C@H]1O
InChIInChI=1S/C23H43NO9/c1-5-6-7-8-9-10-11-31-23-20(28)21(19(27)17(13-25)33-23)32-14-18(26)24-16(12-15(2)3)22(29)30-4/h15-17,19-21,23,25,27-28H,5-14H2,1-4H3,(H,24,26)/t16-,17+,19-,20+,21-,23+/m0/s1
InChIKeyFXBAQGZIOFHSGG-RIFPNOSISA-N
XLogP0.89
TPSA143.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-4-yl]oxyacetyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

(2R,3R,4S,5R,6R)-4-dodecoxy-2-(hydroxymethyl)-5,6-dioctoxyoxan-3-ol
CID 101366680
(2S,3R,4S,5R,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11854119
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-nonoxyoxane-3,4,5-triol
CID 67410580
(3R,4S,5R,6R)-2-decoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22879297
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol
CID 54350959
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 67412174
(3R,4R,5R,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 12986433
(2R,3R,4S,5S,6R)-2-heptadecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 98052270
(2R,3R,4R,5R,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67411650
2-decoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 77183328
(2R,3R,4S,5R)-2-dodecoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 101009516
(3S,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 126757882

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-4-yl]oxyacetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-4-yl]oxyacetyl]amino]-4-methylpentanoate (CID 10552609) is methyl (2S)-2-[[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-4-yl]oxyacetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-4-yl]oxyacetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-4-yl]oxyacetyl]amino]-4-methylpentanoate is CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OCC(=O)N[C@@H](CC(C)C)C(=O)OC)[C@H]1O.
What is the InChIKey of methyl (2S)-2-[[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-4-yl]oxyacetyl]amino]-4-methylpentanoate?
The InChIKey is FXBAQGZIOFHSGG-RIFPNOSISA-N. The full InChI is InChI=1S/C23H43NO9/c1-5-6-7-8-9-10-11-31-23-20(28)21(19(27)17(13-25)33-23)32-14-18(26)24-16(12-15(2)3)22(29)30-4/h15-17,19-21,23,25,27-28H,5-14H2,1-4H3,(H,24,26)/t16-,17+,19-,20+,21-,23+/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-4-yl]oxyacetyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-4-yl]oxyacetyl]amino]-4-methylpentanoate has a molecular weight of 477.60 g/mol, XLogP of 0.89, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-4-yl]oxyacetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 10552609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).