methyl (3R,4R)-4-(4-fluorophenyl)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-3-[(4-methoxyphenoxy)methyl]-5-oxopentanoate

C30H34FNO6 — CID 11477972

IUPACmethyl (3R,4R)-4-(4-fluorophenyl)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-3-[(4-methoxyphenoxy)methyl]-5-oxopentanoate
SMILESCOC(=O)C[C@@H](COc1ccc(OC)cc1)[C@@H](C(=O)N(C)[C@H](C)[C@H](O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C30H34FNO6/c1-20(29(34)22-8-6-5-7-9-22)32(2)30(35)28(21-10-12-24(31)13-11-21)23(18-27(33)37-4)19-38-26-16-14-25(36-3)15-17-26/h5-17,20,23,28-29,34H,18-19H2,1-4H3/t20-,23+,28+,29+/m1/s1
InChIKeyXYTNUXNOICLSRM-KNXFARPASA-N
MW523.60 g/mol
LogP4.76
Rot. Bonds12

About methyl (3R,4R)-4-(4-fluorophenyl)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-3-[(4-methoxyphenoxy)methyl]-5-oxopentanoate

methyl (3R,4R)-4-(4-fluorophenyl)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-3-[(4-methoxyphenoxy)methyl]-5-oxopentanoate (PubChem CID 11477972) has the molecular formula C30H34FNO6 and a molecular weight of 523.60 g/mol. Its IUPAC name is methyl (3R,4R)-4-(4-fluorophenyl)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-3-[(4-methoxyphenoxy)methyl]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (3R,4R)-4-(4-fluorophenyl)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-3-[(4-methoxyphenoxy)methyl]-5-oxopentanoate
PubChem CID11477972
Molecular FormulaC30H34FNO6
Molecular Weight523.60 g/mol
Exact Mass523.24
IUPAC Namemethyl (3R,4R)-4-(4-fluorophenyl)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-3-[(4-methoxyphenoxy)methyl]-5-oxopentanoate
SMILESCOC(=O)C[C@@H](COc1ccc(OC)cc1)[C@@H](C(=O)N(C)[C@H](C)[C@H](O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C30H34FNO6/c1-20(29(34)22-8-6-5-7-9-22)32(2)30(35)28(21-10-12-24(31)13-11-21)23(18-27(33)37-4)19-38-26-16-14-25(36-3)15-17-26/h5-17,20,23,28-29,34H,18-19H2,1-4H3/t20-,23+,28+,29+/m1/s1
InChIKeyXYTNUXNOICLSRM-KNXFARPASA-N
XLogP4.76
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.60
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (3R,4R)-4-(4-fluorophenyl)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-3-[(4-methoxyphenoxy)methyl]-5-oxopentanoate with MolForge

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Related Compounds

methyl (3R,4R)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-3,4-diphenylpentanoate
CID 12025473
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CID 10949017
(3R)-3-(4-fluorophenyl)-3-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpropanamide
CID 11370953
3-[4-(4-fluorophenoxy)phenyl]-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1-methylurea
CID 10949261
methyl (3S)-3-(4-methoxyphenyl)-3-phenylpropanoate
CID 134965407
N-[(4-fluorophenyl)-phenylmethyl]-2-(4-methoxyphenoxy)acetamide
CID 55583125
methyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-methoxyphenyl)propanoate
CID 59896331
methyl 3-[[2-(4-fluorophenoxy)acetyl]amino]-3-phenylpropanoate
CID 17414893
N-(1-hydroxy-1-phenylpropan-2-yl)-N-methyl-2-(4-phenylphenoxy)acetamide
CID 54856794
N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-phenoxyacetamide
CID 97069041
(2R,3R)-3-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpentanamide
CID 100922135
N-(1-hydroxy-1-phenylpropan-2-yl)-N-methyl-2-(2-phenoxyethoxy)benzamide
CID 54856797

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-4-(4-fluorophenyl)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-3-[(4-methoxyphenoxy)methyl]-5-oxopentanoate?
The IUPAC name of methyl (3R,4R)-4-(4-fluorophenyl)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-3-[(4-methoxyphenoxy)methyl]-5-oxopentanoate (CID 11477972) is methyl (3R,4R)-4-(4-fluorophenyl)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-3-[(4-methoxyphenoxy)methyl]-5-oxopentanoate.
What is the SMILES notation for methyl (3R,4R)-4-(4-fluorophenyl)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-3-[(4-methoxyphenoxy)methyl]-5-oxopentanoate?
The canonical SMILES for methyl (3R,4R)-4-(4-fluorophenyl)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-3-[(4-methoxyphenoxy)methyl]-5-oxopentanoate is COC(=O)C[C@@H](COc1ccc(OC)cc1)[C@@H](C(=O)N(C)[C@H](C)[C@H](O)c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of methyl (3R,4R)-4-(4-fluorophenyl)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-3-[(4-methoxyphenoxy)methyl]-5-oxopentanoate?
The InChIKey is XYTNUXNOICLSRM-KNXFARPASA-N. The full InChI is InChI=1S/C30H34FNO6/c1-20(29(34)22-8-6-5-7-9-22)32(2)30(35)28(21-10-12-24(31)13-11-21)23(18-27(33)37-4)19-38-26-16-14-25(36-3)15-17-26/h5-17,20,23,28-29,34H,18-19H2,1-4H3/t20-,23+,28+,29+/m1/s1.
What are the key properties of methyl (3R,4R)-4-(4-fluorophenyl)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-3-[(4-methoxyphenoxy)methyl]-5-oxopentanoate?
methyl (3R,4R)-4-(4-fluorophenyl)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-3-[(4-methoxyphenoxy)methyl]-5-oxopentanoate has a molecular weight of 523.60 g/mol, XLogP of 4.76, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-4-(4-fluorophenyl)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-3-[(4-methoxyphenoxy)methyl]-5-oxopentanoate is sourced from PubChem (CID 11477972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).