methyl 2-[[(2R)-2-(oxan-2-yloxy)-3-phenylpropyl]-[(1R)-1-phenylethyl]amino]acetate

C25H33NO4 — CID 68826511

IUPACmethyl 2-[[(2R)-2-(oxan-2-yloxy)-3-phenylpropyl]-[(1R)-1-phenylethyl]amino]acetate
SMILESCOC(=O)CN(C[C@@H](Cc1ccccc1)OC1CCCCO1)[C@H](C)c1ccccc1
InChIInChI=1S/C25H33NO4/c1-20(22-13-7-4-8-14-22)26(19-24(27)28-2)18-23(17-21-11-5-3-6-12-21)30-25-15-9-10-16-29-25/h3-8,11-14,20,23,25H,9-10,15-19H2,1-2H3/t20-,23-,25?/m1/s1
InChIKeyQHNPNMNTDJYKNP-IIMRKJFHSA-N
MW411.54 g/mol
LogP4.38
Rot. Bonds10

About methyl 2-[[(2R)-2-(oxan-2-yloxy)-3-phenylpropyl]-[(1R)-1-phenylethyl]amino]acetate

methyl 2-[[(2R)-2-(oxan-2-yloxy)-3-phenylpropyl]-[(1R)-1-phenylethyl]amino]acetate (PubChem CID 68826511) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is methyl 2-[[(2R)-2-(oxan-2-yloxy)-3-phenylpropyl]-[(1R)-1-phenylethyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2R)-2-(oxan-2-yloxy)-3-phenylpropyl]-[(1R)-1-phenylethyl]amino]acetate
PubChem CID68826511
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Namemethyl 2-[[(2R)-2-(oxan-2-yloxy)-3-phenylpropyl]-[(1R)-1-phenylethyl]amino]acetate
SMILESCOC(=O)CN(C[C@@H](Cc1ccccc1)OC1CCCCO1)[C@H](C)c1ccccc1
InChIInChI=1S/C25H33NO4/c1-20(22-13-7-4-8-14-22)26(19-24(27)28-2)18-23(17-21-11-5-3-6-12-21)30-25-15-9-10-16-29-25/h3-8,11-14,20,23,25H,9-10,15-19H2,1-2H3/t20-,23-,25?/m1/s1
InChIKeyQHNPNMNTDJYKNP-IIMRKJFHSA-N
XLogP4.38
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[(2R)-2-(oxan-2-yloxy)-3-phenylpropyl]-[(1R)-1-phenylethyl]amino]acetate with MolForge

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Related Compounds

methyl (5R)-5-(oxan-2-yloxy)-5-phenylpentanoate
CID 135016792
methyl (2S)-2-(oxan-2-yloxy)-3-phenylpropanoate
CID 14804719
benzyl 6-methyl-3-(oxan-2-yloxy)heptanoate
CID 10568752
oxan-2-yl (2R)-2-hydroxy-3-phenylpropanoate
CID 131720683
3-methyl-2-(oxan-2-yloxy)-4-phenylbutanenitrile
CID 102467228
(2S)-3-[3-(methoxymethyl)phenyl]-2-(oxan-2-yloxy)propan-1-ol
CID 15450471
methyl 3-(oxan-2-yloxy)-3-phenyl-2-[(propan-2-ylamino)methyl]propanoate
CID 10640542
(2S,3R)-3-acetamido-N-methoxy-N-methyl-2-(oxan-2-yloxy)-4-phenylbutanamide
CID 14678933
(3S)-N-benzyl-4-hydroxy-3-(oxan-2-yloxy)butanamide
CID 139705725
benzyl-[(2R,3R)-1-hydroxy-3-(oxan-2-yloxy)butan-2-yl]carbamic acid
CID 118237094
benzyl N-[(2S)-1-[[(2S)-1-[[2-(oxan-2-yloxy)-4-phenylbutyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 102453328
bis(oxan-2-yl) 2-benzylpropanedioate
CID 14723470

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R)-2-(oxan-2-yloxy)-3-phenylpropyl]-[(1R)-1-phenylethyl]amino]acetate?
The IUPAC name of methyl 2-[[(2R)-2-(oxan-2-yloxy)-3-phenylpropyl]-[(1R)-1-phenylethyl]amino]acetate (CID 68826511) is methyl 2-[[(2R)-2-(oxan-2-yloxy)-3-phenylpropyl]-[(1R)-1-phenylethyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2R)-2-(oxan-2-yloxy)-3-phenylpropyl]-[(1R)-1-phenylethyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2R)-2-(oxan-2-yloxy)-3-phenylpropyl]-[(1R)-1-phenylethyl]amino]acetate is COC(=O)CN(C[C@@H](Cc1ccccc1)OC1CCCCO1)[C@H](C)c1ccccc1.
What is the InChIKey of methyl 2-[[(2R)-2-(oxan-2-yloxy)-3-phenylpropyl]-[(1R)-1-phenylethyl]amino]acetate?
The InChIKey is QHNPNMNTDJYKNP-IIMRKJFHSA-N. The full InChI is InChI=1S/C25H33NO4/c1-20(22-13-7-4-8-14-22)26(19-24(27)28-2)18-23(17-21-11-5-3-6-12-21)30-25-15-9-10-16-29-25/h3-8,11-14,20,23,25H,9-10,15-19H2,1-2H3/t20-,23-,25?/m1/s1.
What are the key properties of methyl 2-[[(2R)-2-(oxan-2-yloxy)-3-phenylpropyl]-[(1R)-1-phenylethyl]amino]acetate?
methyl 2-[[(2R)-2-(oxan-2-yloxy)-3-phenylpropyl]-[(1R)-1-phenylethyl]amino]acetate has a molecular weight of 411.54 g/mol, XLogP of 4.38, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R)-2-(oxan-2-yloxy)-3-phenylpropyl]-[(1R)-1-phenylethyl]amino]acetate is sourced from PubChem (CID 68826511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).