3-(1-ethoxycarbonylpiperidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C16H28N2O6 — CID 20825377

IUPAC3-(1-ethoxycarbonylpiperidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCCOC(=O)N1CCC(CC(NC(=O)OC(C)(C)C)C(=O)O)CC1
InChIInChI=1S/C16H28N2O6/c1-5-23-15(22)18-8-6-11(7-9-18)10-12(13(19)20)17-14(21)24-16(2,3)4/h11-12H,5-10H2,1-4H3,(H,17,21)(H,19,20)
InChIKeySISQOKFEUFXWGO-UHFFFAOYSA-N
MW344.41 g/mol
LogP2.22
Rot. Bonds5

About 3-(1-ethoxycarbonylpiperidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(1-ethoxycarbonylpiperidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 20825377) has the molecular formula C16H28N2O6 and a molecular weight of 344.41 g/mol. Its IUPAC name is 3-(1-ethoxycarbonylpiperidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(1-ethoxycarbonylpiperidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID20825377
Molecular FormulaC16H28N2O6
Molecular Weight344.41 g/mol
Exact Mass344.19
IUPAC Name3-(1-ethoxycarbonylpiperidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCCOC(=O)N1CCC(CC(NC(=O)OC(C)(C)C)C(=O)O)CC1
InChIInChI=1S/C16H28N2O6/c1-5-23-15(22)18-8-6-11(7-9-18)10-12(13(19)20)17-14(21)24-16(2,3)4/h11-12H,5-10H2,1-4H3,(H,17,21)(H,19,20)
InChIKeySISQOKFEUFXWGO-UHFFFAOYSA-N
XLogP2.22
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid
CID 45073913
(2R)-2-acetamido-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoic acid
CID 73424753
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid
CID 125180523
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrrolidin-3-yl)propanoic acid
CID 84713340
(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
(2S)-3-(4-methoxycyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 177043303
tert-butyl (2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101268797
chloro-(3-cyclobutyl-1-ethoxy-1-oxopropan-2-yl)azanide;3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 157167729
ethyl 4-[(2R)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 68600107
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-[(5-methylthiophene-2-carbonyl)amino]propanoic acid
CID 142509398
N-cyclohexylcyclohexanamine;3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 53398052
tert-butyl N-[1-(4-aminopiperidin-1-yl)-1-oxopentan-2-yl]carbamate
CID 50987865

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethoxycarbonylpiperidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(1-ethoxycarbonylpiperidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 20825377) is 3-(1-ethoxycarbonylpiperidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(1-ethoxycarbonylpiperidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(1-ethoxycarbonylpiperidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CCOC(=O)N1CCC(CC(NC(=O)OC(C)(C)C)C(=O)O)CC1.
What is the InChIKey of 3-(1-ethoxycarbonylpiperidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is SISQOKFEUFXWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O6/c1-5-23-15(22)18-8-6-11(7-9-18)10-12(13(19)20)17-14(21)24-16(2,3)4/h11-12H,5-10H2,1-4H3,(H,17,21)(H,19,20).
What are the key properties of 3-(1-ethoxycarbonylpiperidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(1-ethoxycarbonylpiperidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 344.41 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethoxycarbonylpiperidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 20825377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).