3-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C18H28N4O4 — CID 170881683

IUPAC3-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC1CCCN(c2ncc(CC(NC(=O)OC(C)(C)C)C(=O)O)cn2)C1
InChIInChI=1S/C18H28N4O4/c1-12-6-5-7-22(11-12)16-19-9-13(10-20-16)8-14(15(23)24)21-17(25)26-18(2,3)4/h9-10,12,14H,5-8,11H2,1-4H3,(H,21,25)(H,23,24)
InChIKeyXTPGZSONRWOLDE-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.23
Rot. Bonds5

About 3-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170881683) has the molecular formula C18H28N4O4 and a molecular weight of 364.45 g/mol. Its IUPAC name is 3-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170881683
Molecular FormulaC18H28N4O4
Molecular Weight364.45 g/mol
Exact Mass364.21
IUPAC Name3-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC1CCCN(c2ncc(CC(NC(=O)OC(C)(C)C)C(=O)O)cn2)C1
InChIInChI=1S/C18H28N4O4/c1-12-6-5-7-22(11-12)16-19-9-13(10-20-16)8-14(15(23)24)21-17(25)26-18(2,3)4/h9-10,12,14H,5-8,11H2,1-4H3,(H,21,25)(H,23,24)
InChIKeyXTPGZSONRWOLDE-UHFFFAOYSA-N
XLogP2.23
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid
CID 67145220
tert-butyl N-[1-(5-hydroxypyrimidin-2-yl)piperidin-3-yl]carbamate
CID 165437493
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)propanoic acid
CID 155905064
tert-butyl N-[1-[1-(5-chloropyrimidin-2-yl)piperidin-3-yl]ethyl]carbamate
CID 71970942
tert-butyl N-[(3R)-1-(5-chloropyrimidin-2-yl)piperidin-3-yl]carbamate
CID 86329478
tert-butyl N-[(3S)-1-(5-iodopyrimidin-2-yl)piperidin-3-yl]carbamate
CID 171390444
(2S)-3-(4-cyclobutylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 155588216
(2S)-3-(4-cyclopropylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 172894241
3-[4-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881690
sodium 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-5-carboxylate
CID 172624053
tert-butyl N-[2-[[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]ethyl]carbamate
CID 133299291
tert-butyl N-[[1-(5-chloropyrimidin-2-yl)piperidin-3-yl]methyl]carbamate
CID 71632288

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170881683) is 3-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC1CCCN(c2ncc(CC(NC(=O)OC(C)(C)C)C(=O)O)cn2)C1.
What is the InChIKey of 3-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is XTPGZSONRWOLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O4/c1-12-6-5-7-22(11-12)16-19-9-13(10-20-16)8-14(15(23)24)21-17(25)26-18(2,3)4/h9-10,12,14H,5-8,11H2,1-4H3,(H,21,25)(H,23,24).
What are the key properties of 3-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 364.45 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170881683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).