ethyl 3-amino-3-[(3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propanoate

C31H37NO6 — CID 135015401

IUPACethyl 3-amino-3-[(3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propanoate
SMILESCCOC(=O)CC(N)C1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C31H37NO6/c1-2-35-28(33)18-26(32)29-31(37-21-25-16-10-5-11-17-25)30(36-20-24-14-8-4-9-15-24)27(38-29)22-34-19-23-12-6-3-7-13-23/h3-17,26-27,29-31H,2,18-22,32H2,1H3/t26?,27-,29?,30-,31-/m1/s1
InChIKeyGUGUIMQQIQKYSZ-KGYSQMIOSA-N
MW519.64 g/mol
LogP4.42
Rot. Bonds14

About ethyl 3-amino-3-[(3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propanoate

ethyl 3-amino-3-[(3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propanoate (PubChem CID 135015401) has the molecular formula C31H37NO6 and a molecular weight of 519.64 g/mol. Its IUPAC name is ethyl 3-amino-3-[(3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-amino-3-[(3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propanoate
PubChem CID135015401
Molecular FormulaC31H37NO6
Molecular Weight519.64 g/mol
Exact Mass519.26
IUPAC Nameethyl 3-amino-3-[(3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propanoate
SMILESCCOC(=O)CC(N)C1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C31H37NO6/c1-2-35-28(33)18-26(32)29-31(37-21-25-16-10-5-11-17-25)30(36-20-24-14-8-4-9-15-24)27(38-29)22-34-19-23-12-6-3-7-13-23/h3-17,26-27,29-31H,2,18-22,32H2,1H3/t26?,27-,29?,30-,31-/m1/s1
InChIKeyGUGUIMQQIQKYSZ-KGYSQMIOSA-N
XLogP4.42
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.64
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-[(3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propanoate?
The IUPAC name of ethyl 3-amino-3-[(3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propanoate (CID 135015401) is ethyl 3-amino-3-[(3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propanoate.
What is the SMILES notation for ethyl 3-amino-3-[(3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propanoate?
The canonical SMILES for ethyl 3-amino-3-[(3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propanoate is CCOC(=O)CC(N)C1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of ethyl 3-amino-3-[(3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propanoate?
The InChIKey is GUGUIMQQIQKYSZ-KGYSQMIOSA-N. The full InChI is InChI=1S/C31H37NO6/c1-2-35-28(33)18-26(32)29-31(37-21-25-16-10-5-11-17-25)30(36-20-24-14-8-4-9-15-24)27(38-29)22-34-19-23-12-6-3-7-13-23/h3-17,26-27,29-31H,2,18-22,32H2,1H3/t26?,27-,29?,30-,31-/m1/s1.
What are the key properties of ethyl 3-amino-3-[(3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propanoate?
ethyl 3-amino-3-[(3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propanoate has a molecular weight of 519.64 g/mol, XLogP of 4.42, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-[(3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propanoate is sourced from PubChem (CID 135015401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).