ethyl (3R,4R)-4-(4-fluorophenyl)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-3-(phenylmethoxymethyl)pentanoate

C31H36FNO5 — CID 134872172

IUPACethyl (3R,4R)-4-(4-fluorophenyl)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-3-(phenylmethoxymethyl)pentanoate
SMILESCCOC(=O)C[C@@H](COCc1ccccc1)[C@@H](C(=O)N(C)[C@H](C)[C@H](O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C31H36FNO5/c1-4-38-28(34)19-26(21-37-20-23-11-7-5-8-12-23)29(24-15-17-27(32)18-16-24)31(36)33(3)22(2)30(35)25-13-9-6-10-14-25/h5-18,22,26,29-30,35H,4,19-21H2,1-3H3/t22-,26+,29+,30+/m1/s1
InChIKeyQLYSDWKOYWKVKY-QKTWMEGGSA-N
MW521.63 g/mol
LogP5.28
Rot. Bonds13

About ethyl (3R,4R)-4-(4-fluorophenyl)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-3-(phenylmethoxymethyl)pentanoate

ethyl (3R,4R)-4-(4-fluorophenyl)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-3-(phenylmethoxymethyl)pentanoate (PubChem CID 134872172) has the molecular formula C31H36FNO5 and a molecular weight of 521.63 g/mol. Its IUPAC name is ethyl (3R,4R)-4-(4-fluorophenyl)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-3-(phenylmethoxymethyl)pentanoate.

Molecular Properties

Compound Nameethyl (3R,4R)-4-(4-fluorophenyl)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-3-(phenylmethoxymethyl)pentanoate
PubChem CID134872172
Molecular FormulaC31H36FNO5
Molecular Weight521.63 g/mol
Exact Mass521.26
IUPAC Nameethyl (3R,4R)-4-(4-fluorophenyl)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-3-(phenylmethoxymethyl)pentanoate
SMILESCCOC(=O)C[C@@H](COCc1ccccc1)[C@@H](C(=O)N(C)[C@H](C)[C@H](O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C31H36FNO5/c1-4-38-28(34)19-26(21-37-20-23-11-7-5-8-12-23)29(24-15-17-27(32)18-16-24)31(36)33(3)22(2)30(35)25-13-9-6-10-14-25/h5-18,22,26,29-30,35H,4,19-21H2,1-3H3/t22-,26+,29+,30+/m1/s1
InChIKeyQLYSDWKOYWKVKY-QKTWMEGGSA-N
XLogP5.28
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.63
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-4-(4-fluorophenyl)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-3-(phenylmethoxymethyl)pentanoate?
The IUPAC name of ethyl (3R,4R)-4-(4-fluorophenyl)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-3-(phenylmethoxymethyl)pentanoate (CID 134872172) is ethyl (3R,4R)-4-(4-fluorophenyl)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-3-(phenylmethoxymethyl)pentanoate.
What is the SMILES notation for ethyl (3R,4R)-4-(4-fluorophenyl)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-3-(phenylmethoxymethyl)pentanoate?
The canonical SMILES for ethyl (3R,4R)-4-(4-fluorophenyl)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-3-(phenylmethoxymethyl)pentanoate is CCOC(=O)C[C@@H](COCc1ccccc1)[C@@H](C(=O)N(C)[C@H](C)[C@H](O)c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of ethyl (3R,4R)-4-(4-fluorophenyl)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-3-(phenylmethoxymethyl)pentanoate?
The InChIKey is QLYSDWKOYWKVKY-QKTWMEGGSA-N. The full InChI is InChI=1S/C31H36FNO5/c1-4-38-28(34)19-26(21-37-20-23-11-7-5-8-12-23)29(24-15-17-27(32)18-16-24)31(36)33(3)22(2)30(35)25-13-9-6-10-14-25/h5-18,22,26,29-30,35H,4,19-21H2,1-3H3/t22-,26+,29+,30+/m1/s1.
What are the key properties of ethyl (3R,4R)-4-(4-fluorophenyl)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-3-(phenylmethoxymethyl)pentanoate?
ethyl (3R,4R)-4-(4-fluorophenyl)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-3-(phenylmethoxymethyl)pentanoate has a molecular weight of 521.63 g/mol, XLogP of 5.28, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R)-4-(4-fluorophenyl)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-3-(phenylmethoxymethyl)pentanoate is sourced from PubChem (CID 134872172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).