ethyl 4-[(2S)-2-[3-(4-methoxyphenyl)propanoylamino]propanoyl]piperazine-1-carboxylate

C20H29N3O5 — CID 110348526

IUPACethyl 4-[(2S)-2-[3-(4-methoxyphenyl)propanoylamino]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H](C)NC(=O)CCc2ccc(OC)cc2)CC1
InChIInChI=1S/C20H29N3O5/c1-4-28-20(26)23-13-11-22(12-14-23)19(25)15(2)21-18(24)10-7-16-5-8-17(27-3)9-6-16/h5-6,8-9,15H,4,7,10-14H2,1-3H3,(H,21,24)/t15-/m0/s1
InChIKeyHELFCBNHUVCSIF-HNNXBMFYSA-N
MW391.47 g/mol
LogP1.43
Rot. Bonds7

About ethyl 4-[(2S)-2-[3-(4-methoxyphenyl)propanoylamino]propanoyl]piperazine-1-carboxylate

ethyl 4-[(2S)-2-[3-(4-methoxyphenyl)propanoylamino]propanoyl]piperazine-1-carboxylate (PubChem CID 110348526) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-[3-(4-methoxyphenyl)propanoylamino]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-2-[3-(4-methoxyphenyl)propanoylamino]propanoyl]piperazine-1-carboxylate
PubChem CID110348526
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Nameethyl 4-[(2S)-2-[3-(4-methoxyphenyl)propanoylamino]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H](C)NC(=O)CCc2ccc(OC)cc2)CC1
InChIInChI=1S/C20H29N3O5/c1-4-28-20(26)23-13-11-22(12-14-23)19(25)15(2)21-18(24)10-7-16-5-8-17(27-3)9-6-16/h5-6,8-9,15H,4,7,10-14H2,1-3H3,(H,21,24)/t15-/m0/s1
InChIKeyHELFCBNHUVCSIF-HNNXBMFYSA-N
XLogP1.43
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepane-1-carboxylate
CID 110799154
N-butan-2-yl-3-(4-methoxyphenyl)propanamide
CID 4681975
ethyl 4-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate
CID 40742327
ethyl 4-[(2S)-2-[[2-(2-methoxyphenoxy)acetyl]amino]propanoyl]piperazine-1-carboxylate
CID 110348517
3-(4-methoxyphenyl)-N-[(2R)-3-methylbutan-2-yl]propanamide
CID 94665559
ethyl 4-[(2S)-2-benzamidopropanoyl]piperazine-1-carboxylate
CID 2667430
N-(4-aminobutan-2-yl)-3-(4-methoxyphenyl)propanamide
CID 62093484
N-(1-hydroxy-3-methylbutan-2-yl)-3-(4-methoxyphenyl)propanamide
CID 79256223
3-(4-methoxyphenyl)-N-[(2S)-2-[3-(4-methoxyphenyl)propanoylamino]propyl]propanamide
CID 40592074
ethyl 4-[(2S)-2-(2-phenylethylsulfonylamino)propanoyl]piperazine-1-carboxylate
CID 110348544
tert-butyl N-[1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 55560757
N-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(4-methoxyphenyl)propanamide
CID 55949745

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-[3-(4-methoxyphenyl)propanoylamino]propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2S)-2-[3-(4-methoxyphenyl)propanoylamino]propanoyl]piperazine-1-carboxylate (CID 110348526) is ethyl 4-[(2S)-2-[3-(4-methoxyphenyl)propanoylamino]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-2-[3-(4-methoxyphenyl)propanoylamino]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-2-[3-(4-methoxyphenyl)propanoylamino]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H](C)NC(=O)CCc2ccc(OC)cc2)CC1.
What is the InChIKey of ethyl 4-[(2S)-2-[3-(4-methoxyphenyl)propanoylamino]propanoyl]piperazine-1-carboxylate?
The InChIKey is HELFCBNHUVCSIF-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-4-28-20(26)23-13-11-22(12-14-23)19(25)15(2)21-18(24)10-7-16-5-8-17(27-3)9-6-16/h5-6,8-9,15H,4,7,10-14H2,1-3H3,(H,21,24)/t15-/m0/s1.
What are the key properties of ethyl 4-[(2S)-2-[3-(4-methoxyphenyl)propanoylamino]propanoyl]piperazine-1-carboxylate?
ethyl 4-[(2S)-2-[3-(4-methoxyphenyl)propanoylamino]propanoyl]piperazine-1-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-2-[3-(4-methoxyphenyl)propanoylamino]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 110348526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).