methyl (2S)-3-phenyl-2-[3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoylamino]propanoate

C19H27NO8 — CID 164889228

IUPACmethyl (2S)-3-phenyl-2-[3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H27NO8/c1-27-19(26)12(9-11-5-3-2-4-6-11)20-15(22)8-7-13-16(23)18(25)17(24)14(10-21)28-13/h2-6,12-14,16-18,21,23-25H,7-10H2,1H3,(H,20,22)/t12-,13+,14+,16-,17+,18+/m0/s1
InChIKeyJQOHUZGEKBJWRA-HJOKPGJRSA-N
MW397.42 g/mol
LogP-1.49
Rot. Bonds8

About methyl (2S)-3-phenyl-2-[3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoylamino]propanoate

methyl (2S)-3-phenyl-2-[3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoylamino]propanoate (PubChem CID 164889228) has the molecular formula C19H27NO8 and a molecular weight of 397.42 g/mol. Its IUPAC name is methyl (2S)-3-phenyl-2-[3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-phenyl-2-[3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoylamino]propanoate
PubChem CID164889228
Molecular FormulaC19H27NO8
Molecular Weight397.42 g/mol
Exact Mass397.17
IUPAC Namemethyl (2S)-3-phenyl-2-[3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H27NO8/c1-27-19(26)12(9-11-5-3-2-4-6-11)20-15(22)8-7-13-16(23)18(25)17(24)14(10-21)28-13/h2-6,12-14,16-18,21,23-25H,7-10H2,1H3,(H,20,22)/t12-,13+,14+,16-,17+,18+/m0/s1
InChIKeyJQOHUZGEKBJWRA-HJOKPGJRSA-N
XLogP-1.49
TPSA145.55 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 5-1.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-phenyl-2-[3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoylamino]propanoate?
The IUPAC name of methyl (2S)-3-phenyl-2-[3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoylamino]propanoate (CID 164889228) is methyl (2S)-3-phenyl-2-[3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-phenyl-2-[3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoylamino]propanoate?
The canonical SMILES for methyl (2S)-3-phenyl-2-[3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoylamino]propanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of methyl (2S)-3-phenyl-2-[3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoylamino]propanoate?
The InChIKey is JQOHUZGEKBJWRA-HJOKPGJRSA-N. The full InChI is InChI=1S/C19H27NO8/c1-27-19(26)12(9-11-5-3-2-4-6-11)20-15(22)8-7-13-16(23)18(25)17(24)14(10-21)28-13/h2-6,12-14,16-18,21,23-25H,7-10H2,1H3,(H,20,22)/t12-,13+,14+,16-,17+,18+/m0/s1.
What are the key properties of methyl (2S)-3-phenyl-2-[3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoylamino]propanoate?
methyl (2S)-3-phenyl-2-[3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoylamino]propanoate has a molecular weight of 397.42 g/mol, XLogP of -1.49, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-phenyl-2-[3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoylamino]propanoate is sourced from PubChem (CID 164889228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).