methyl (2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate

C33H37FN2O5 — CID 134355648

IUPACmethyl (2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(C(=O)CCc2cccc(F)c2)CC1
InChIInChI=1S/C33H37FN2O5/c1-40-33(39)30(21-25-10-13-29(14-11-25)41-23-27-6-3-2-4-7-27)35-31(37)22-26-16-18-36(19-17-26)32(38)15-12-24-8-5-9-28(34)20-24/h2-11,13-14,20,26,30H,12,15-19,21-23H2,1H3,(H,35,37)/t30-/m0/s1
InChIKeyPYVNCAJCCCVJKH-PMERELPUSA-N
MW560.67 g/mol
LogP4.87
Rot. Bonds12

About methyl (2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate

methyl (2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 134355648) has the molecular formula C33H37FN2O5 and a molecular weight of 560.67 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
PubChem CID134355648
Molecular FormulaC33H37FN2O5
Molecular Weight560.67 g/mol
Exact Mass560.27
IUPAC Namemethyl (2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(C(=O)CCc2cccc(F)c2)CC1
InChIInChI=1S/C33H37FN2O5/c1-40-33(39)30(21-25-10-13-29(14-11-25)41-23-27-6-3-2-4-7-27)35-31(37)22-26-16-18-36(19-17-26)32(38)15-12-24-8-5-9-28(34)20-24/h2-11,13-14,20,26,30H,12,15-19,21-23H2,1H3,(H,35,37)/t30-/m0/s1
InChIKeyPYVNCAJCCCVJKH-PMERELPUSA-N
XLogP4.87
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.67
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(4-phenylmethoxyphenyl)-2-[[2-[1-[3-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]acetyl]amino]propanoate
CID 142307837
methyl 2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoate
CID 153344303
methyl (2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoate
CID 139497545
2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide
CID 139497356
methyl (2S)-2-[[2-[1-[3-(4-cyanophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 134355798
methyl (2S)-3-(4-phenylmethoxyphenyl)-2-[[2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]acetyl]amino]propanoate
CID 139497359
(2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 134349045
benzyl 4-[2-[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 134355688
(2S)-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 134349070
2-[[2-[1-[3-(4-ethoxy-3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 175075553
N-[(2S)-4-cyclopentyl-3-oxo-1-(4-phenylmethoxyphenyl)butan-2-yl]-2-[1-(3-phenylpropanoyl)piperidin-4-yl]acetamide
CID 152963684
(2S)-2-[[2-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 134355788

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate (CID 134355648) is methyl (2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(C(=O)CCc2cccc(F)c2)CC1.
What is the InChIKey of methyl (2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The InChIKey is PYVNCAJCCCVJKH-PMERELPUSA-N. The full InChI is InChI=1S/C33H37FN2O5/c1-40-33(39)30(21-25-10-13-29(14-11-25)41-23-27-6-3-2-4-7-27)35-31(37)22-26-16-18-36(19-17-26)32(38)15-12-24-8-5-9-28(34)20-24/h2-11,13-14,20,26,30H,12,15-19,21-23H2,1H3,(H,35,37)/t30-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
methyl (2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 560.67 g/mol, XLogP of 4.87, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 134355648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).