3-(1-methylpiperidin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-(2-piperidin-1-ylethyl)piperidine;3-piperidin-1-ylpropanoic acid

C34H65N5O6 — CID 157079875

IUPAC3-(1-methylpiperidin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-(2-piperidin-1-ylethyl)piperidine;3-piperidin-1-ylpropanoic acid
SMILESC1CCN(CCN2CCCCC2)CC1.CN1CCCC(CC(NC(=O)OC(C)(C)C)C(=O)O)C1.O=C(O)CCN1CCCCC1
InChIInChI=1S/C14H26N2O4.C12H24N2.C8H15NO2/c1-14(2,3)20-13(19)15-11(12(17)18)8-10-6-5-7-16(4)9-10;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;10-8(11)4-7-9-5-2-1-3-6-9/h10-11H,5-9H2,1-4H3,(H,15,19)(H,17,18);1-12H2;1-7H2,(H,10,11)
InChIKeyADKIXPPCPBPDGX-UHFFFAOYSA-N
MW639.92 g/mol
LogP4.60
Rot. Bonds10

About 3-(1-methylpiperidin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-(2-piperidin-1-ylethyl)piperidine;3-piperidin-1-ylpropanoic acid

3-(1-methylpiperidin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-(2-piperidin-1-ylethyl)piperidine;3-piperidin-1-ylpropanoic acid (PubChem CID 157079875) has the molecular formula C34H65N5O6 and a molecular weight of 639.92 g/mol. Its IUPAC name is 3-(1-methylpiperidin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-(2-piperidin-1-ylethyl)piperidine;3-piperidin-1-ylpropanoic acid.

Molecular Properties

Compound Name3-(1-methylpiperidin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-(2-piperidin-1-ylethyl)piperidine;3-piperidin-1-ylpropanoic acid
PubChem CID157079875
Molecular FormulaC34H65N5O6
Molecular Weight639.92 g/mol
Exact Mass639.49
IUPAC Name3-(1-methylpiperidin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-(2-piperidin-1-ylethyl)piperidine;3-piperidin-1-ylpropanoic acid
SMILESC1CCN(CCN2CCCCC2)CC1.CN1CCCC(CC(NC(=O)OC(C)(C)C)C(=O)O)C1.O=C(O)CCN1CCCCC1
InChIInChI=1S/C14H26N2O4.C12H24N2.C8H15NO2/c1-14(2,3)20-13(19)15-11(12(17)18)8-10-6-5-7-16(4)9-10;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;10-8(11)4-7-9-5-2-1-3-6-9/h10-11H,5-9H2,1-4H3,(H,15,19)(H,17,18);1-12H2;1-7H2,(H,10,11)
InChIKeyADKIXPPCPBPDGX-UHFFFAOYSA-N
XLogP4.60
TPSA125.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.92
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-(1-methylpiperidin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-(2-piperidin-1-ylethyl)piperidine;3-piperidin-1-ylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrrolidin-3-yl)propanoic acid
CID 84713340
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-piperidin-1-ylbutanoic acid
CID 139534274
(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
tert-butyl N-[1-(1-methylpiperidin-3-yl)propan-2-yl]carbamate
CID 83983009
tert-butyl N-[(2S)-3-cyclohexyl-1-oxo-1-(2-piperidin-1-ylethylamino)propan-2-yl]carbamate
CID 67038034
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyrrolidin-1-ylpentanoic acid
CID 146596654
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylsulfonylpiperidin-3-yl)propanoic acid
CID 68533815
tert-butyl N-[1-(1-propylpiperidin-3-yl)propan-2-yl]carbamate
CID 83982889
5-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 138487677
2-(ethylamino)-3-(1-methylpiperidin-3-yl)propanoic acid
CID 83983014
N-cyclohexylcyclohexanamine;3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 53398052
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpiperidin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-(2-piperidin-1-ylethyl)piperidine;3-piperidin-1-ylpropanoic acid?
The IUPAC name of 3-(1-methylpiperidin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-(2-piperidin-1-ylethyl)piperidine;3-piperidin-1-ylpropanoic acid (CID 157079875) is 3-(1-methylpiperidin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-(2-piperidin-1-ylethyl)piperidine;3-piperidin-1-ylpropanoic acid.
What is the SMILES notation for 3-(1-methylpiperidin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-(2-piperidin-1-ylethyl)piperidine;3-piperidin-1-ylpropanoic acid?
The canonical SMILES for 3-(1-methylpiperidin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-(2-piperidin-1-ylethyl)piperidine;3-piperidin-1-ylpropanoic acid is C1CCN(CCN2CCCCC2)CC1.CN1CCCC(CC(NC(=O)OC(C)(C)C)C(=O)O)C1.O=C(O)CCN1CCCCC1.
What is the InChIKey of 3-(1-methylpiperidin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-(2-piperidin-1-ylethyl)piperidine;3-piperidin-1-ylpropanoic acid?
The InChIKey is ADKIXPPCPBPDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4.C12H24N2.C8H15NO2/c1-14(2,3)20-13(19)15-11(12(17)18)8-10-6-5-7-16(4)9-10;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;10-8(11)4-7-9-5-2-1-3-6-9/h10-11H,5-9H2,1-4H3,(H,15,19)(H,17,18);1-12H2;1-7H2,(H,10,11).
What are the key properties of 3-(1-methylpiperidin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-(2-piperidin-1-ylethyl)piperidine;3-piperidin-1-ylpropanoic acid?
3-(1-methylpiperidin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-(2-piperidin-1-ylethyl)piperidine;3-piperidin-1-ylpropanoic acid has a molecular weight of 639.92 g/mol, XLogP of 4.60, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpiperidin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-(2-piperidin-1-ylethyl)piperidine;3-piperidin-1-ylpropanoic acid is sourced from PubChem (CID 157079875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).