ethyl (2R)-3-hydroxy-2-[2-[(4S,5R)-3,4,5-trihydroxyoxan-2-yl]propanoylamino]propanoate

C13H23NO8 — CID 139475538

IUPACethyl (2R)-3-hydroxy-2-[2-[(4S,5R)-3,4,5-trihydroxyoxan-2-yl]propanoylamino]propanoate
SMILESCCOC(=O)[C@@H](CO)NC(=O)C(C)C1OC[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C13H23NO8/c1-3-21-13(20)7(4-15)14-12(19)6(2)11-10(18)9(17)8(16)5-22-11/h6-11,15-18H,3-5H2,1-2H3,(H,14,19)/t6?,7-,8-,9+,10?,11?/m1/s1
InChIKeyAXYYZGZIOHQTAX-PWTMZKJUSA-N
MW321.33 g/mol
LogP-2.86
Rot. Bonds6

About ethyl (2R)-3-hydroxy-2-[2-[(4S,5R)-3,4,5-trihydroxyoxan-2-yl]propanoylamino]propanoate

ethyl (2R)-3-hydroxy-2-[2-[(4S,5R)-3,4,5-trihydroxyoxan-2-yl]propanoylamino]propanoate (PubChem CID 139475538) has the molecular formula C13H23NO8 and a molecular weight of 321.33 g/mol. Its IUPAC name is ethyl (2R)-3-hydroxy-2-[2-[(4S,5R)-3,4,5-trihydroxyoxan-2-yl]propanoylamino]propanoate.

Molecular Properties

Compound Nameethyl (2R)-3-hydroxy-2-[2-[(4S,5R)-3,4,5-trihydroxyoxan-2-yl]propanoylamino]propanoate
PubChem CID139475538
Molecular FormulaC13H23NO8
Molecular Weight321.33 g/mol
Exact Mass321.14
IUPAC Nameethyl (2R)-3-hydroxy-2-[2-[(4S,5R)-3,4,5-trihydroxyoxan-2-yl]propanoylamino]propanoate
SMILESCCOC(=O)[C@@H](CO)NC(=O)C(C)C1OC[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C13H23NO8/c1-3-21-13(20)7(4-15)14-12(19)6(2)11-10(18)9(17)8(16)5-22-11/h6-11,15-18H,3-5H2,1-2H3,(H,14,19)/t6?,7-,8-,9+,10?,11?/m1/s1
InChIKeyAXYYZGZIOHQTAX-PWTMZKJUSA-N
XLogP-2.86
TPSA145.55 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 5-2.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-hydroxy-2-[2-[(4S,5R)-3,4,5-trihydroxyoxan-2-yl]propanoylamino]propanoate?
The IUPAC name of ethyl (2R)-3-hydroxy-2-[2-[(4S,5R)-3,4,5-trihydroxyoxan-2-yl]propanoylamino]propanoate (CID 139475538) is ethyl (2R)-3-hydroxy-2-[2-[(4S,5R)-3,4,5-trihydroxyoxan-2-yl]propanoylamino]propanoate.
What is the SMILES notation for ethyl (2R)-3-hydroxy-2-[2-[(4S,5R)-3,4,5-trihydroxyoxan-2-yl]propanoylamino]propanoate?
The canonical SMILES for ethyl (2R)-3-hydroxy-2-[2-[(4S,5R)-3,4,5-trihydroxyoxan-2-yl]propanoylamino]propanoate is CCOC(=O)[C@@H](CO)NC(=O)C(C)C1OC[C@@H](O)[C@H](O)C1O.
What is the InChIKey of ethyl (2R)-3-hydroxy-2-[2-[(4S,5R)-3,4,5-trihydroxyoxan-2-yl]propanoylamino]propanoate?
The InChIKey is AXYYZGZIOHQTAX-PWTMZKJUSA-N. The full InChI is InChI=1S/C13H23NO8/c1-3-21-13(20)7(4-15)14-12(19)6(2)11-10(18)9(17)8(16)5-22-11/h6-11,15-18H,3-5H2,1-2H3,(H,14,19)/t6?,7-,8-,9+,10?,11?/m1/s1.
What are the key properties of ethyl (2R)-3-hydroxy-2-[2-[(4S,5R)-3,4,5-trihydroxyoxan-2-yl]propanoylamino]propanoate?
ethyl (2R)-3-hydroxy-2-[2-[(4S,5R)-3,4,5-trihydroxyoxan-2-yl]propanoylamino]propanoate has a molecular weight of 321.33 g/mol, XLogP of -2.86, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-hydroxy-2-[2-[(4S,5R)-3,4,5-trihydroxyoxan-2-yl]propanoylamino]propanoate is sourced from PubChem (CID 139475538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).