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

C30H39FN2O5 — CID 139497545

IUPACmethyl (2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCC(C)C)cc1)NC(=O)CC1CCN(C(=O)CCc2cccc(F)c2)CC1
InChIInChI=1S/C30H39FN2O5/c1-21(2)20-38-26-10-7-23(8-11-26)18-27(30(36)37-3)32-28(34)19-24-13-15-33(16-14-24)29(35)12-9-22-5-4-6-25(31)17-22/h4-8,10-11,17,21,24,27H,9,12-16,18-20H2,1-3H3,(H,32,34)/t27-/m0/s1
InChIKeyRCIRYODNLCNCPC-MHZLTWQESA-N
MW526.65 g/mol
LogP4.32
Rot. Bonds12

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

methyl (2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoate (PubChem CID 139497545) has the molecular formula C30H39FN2O5 and a molecular weight of 526.65 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoate
PubChem CID139497545
Molecular FormulaC30H39FN2O5
Molecular Weight526.65 g/mol
Exact Mass526.28
IUPAC Namemethyl (2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCC(C)C)cc1)NC(=O)CC1CCN(C(=O)CCc2cccc(F)c2)CC1
InChIInChI=1S/C30H39FN2O5/c1-21(2)20-38-26-10-7-23(8-11-26)18-27(30(36)37-3)32-28(34)19-24-13-15-33(16-14-24)29(35)12-9-22-5-4-6-25(31)17-22/h4-8,10-11,17,21,24,27H,9,12-16,18-20H2,1-3H3,(H,32,34)/t27-/m0/s1
InChIKeyRCIRYODNLCNCPC-MHZLTWQESA-N
XLogP4.32
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.65
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-phenylmethoxyphenyl)propanoate
CID 134355648
methyl 3-(4-phenylmethoxyphenyl)-2-[[2-[1-[3-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]acetyl]amino]propanoate
CID 142307837
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 2-[[2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoate
CID 134355651
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
N-[(4-butoxyphenyl)methyl]-2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetamide
CID 162484467
benzyl 4-[2-[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 134355688
2-[[2-[1-[3-(4-ethoxy-3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 175075553
(2S)-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 134349070

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-(2-methylpropoxy)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoate (CID 139497545) is methyl (2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OCC(C)C)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-(2-methylpropoxy)phenyl]propanoate?
The InChIKey is RCIRYODNLCNCPC-MHZLTWQESA-N. The full InChI is InChI=1S/C30H39FN2O5/c1-21(2)20-38-26-10-7-23(8-11-26)18-27(30(36)37-3)32-28(34)19-24-13-15-33(16-14-24)29(35)12-9-22-5-4-6-25(31)17-22/h4-8,10-11,17,21,24,27H,9,12-16,18-20H2,1-3H3,(H,32,34)/t27-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoate?
methyl (2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoate has a molecular weight of 526.65 g/mol, XLogP of 4.32, 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-(2-methylpropoxy)phenyl]propanoate is sourced from PubChem (CID 139497545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).