methyl 2-[[2-[(3-hydroxy-2-oxopropyl)-(2-hydroxypropan-2-yl)amino]cyclohexyl]-propan-2-ylamino]acetate

C18H34N2O5 — CID 170057676

IUPACmethyl 2-[[2-[(3-hydroxy-2-oxopropyl)-(2-hydroxypropan-2-yl)amino]cyclohexyl]-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(C)C)C1CCCCC1N(CC(=O)CO)C(C)(C)O
InChIInChI=1S/C18H34N2O5/c1-13(2)19(11-17(23)25-5)15-8-6-7-9-16(15)20(18(3,4)24)10-14(22)12-21/h13,15-16,21,24H,6-12H2,1-5H3
InChIKeyOTYCOXPJHJIXGG-UHFFFAOYSA-N
MW358.48 g/mol
LogP0.77
Rot. Bonds9

About methyl 2-[[2-[(3-hydroxy-2-oxopropyl)-(2-hydroxypropan-2-yl)amino]cyclohexyl]-propan-2-ylamino]acetate

methyl 2-[[2-[(3-hydroxy-2-oxopropyl)-(2-hydroxypropan-2-yl)amino]cyclohexyl]-propan-2-ylamino]acetate (PubChem CID 170057676) has the molecular formula C18H34N2O5 and a molecular weight of 358.48 g/mol. Its IUPAC name is methyl 2-[[2-[(3-hydroxy-2-oxopropyl)-(2-hydroxypropan-2-yl)amino]cyclohexyl]-propan-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[(3-hydroxy-2-oxopropyl)-(2-hydroxypropan-2-yl)amino]cyclohexyl]-propan-2-ylamino]acetate
PubChem CID170057676
Molecular FormulaC18H34N2O5
Molecular Weight358.48 g/mol
Exact Mass358.25
IUPAC Namemethyl 2-[[2-[(3-hydroxy-2-oxopropyl)-(2-hydroxypropan-2-yl)amino]cyclohexyl]-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(C)C)C1CCCCC1N(CC(=O)CO)C(C)(C)O
InChIInChI=1S/C18H34N2O5/c1-13(2)19(11-17(23)25-5)15-8-6-7-9-16(15)20(18(3,4)24)10-14(22)12-21/h13,15-16,21,24H,6-12H2,1-5H3
InChIKeyOTYCOXPJHJIXGG-UHFFFAOYSA-N
XLogP0.77
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 2-[[2-[(3-hydroxy-2-oxopropyl)-(2-hydroxypropan-2-yl)amino]cyclohexyl]-propan-2-ylamino]acetate with MolForge

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Related Compounds

methyl 2-[cyclohexyl(propan-2-yl)amino]acetate
CID 62025887
methyl 2-[cyclopentyl(pentan-3-yl)amino]acetate
CID 115536847
methyl 2-[propan-2-yl-(2,2,5,5-tetramethyloxolan-3-yl)amino]acetate
CID 114623837
methyl 2-[cyclopentanecarbonyl(propan-2-yl)amino]acetate
CID 55028562
2-[[2-(aminomethyl)cycloheptyl]-propan-2-ylamino]acetamide
CID 54988934
methyl 2-[acetyl(cyclopentyl)amino]acetate
CID 80709615
4-cyclobutyl-1-hydroxypentan-2-one
CID 123792654
methyl 2-[cyclopentyl(2-methylpropylsulfonyl)amino]acetate
CID 80707967
methyl 2-[cycloheptanecarbonyl(propan-2-yl)amino]acetate
CID 62589837
bis(methyl 3-cyclopentylbutanoate);bis(methyl 3-cyclopentyl-3-hydroxypropanoate)
CID 162293846
methyl 2-[[(1R,2R)-2-[bis(2-methoxy-2-oxoethyl)amino]cyclopropyl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 90672418
methyl 2-[cyclopentyl-(2-methoxy-2-oxoethyl)sulfamoyl]propanoate
CID 115536220

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(3-hydroxy-2-oxopropyl)-(2-hydroxypropan-2-yl)amino]cyclohexyl]-propan-2-ylamino]acetate?
The IUPAC name of methyl 2-[[2-[(3-hydroxy-2-oxopropyl)-(2-hydroxypropan-2-yl)amino]cyclohexyl]-propan-2-ylamino]acetate (CID 170057676) is methyl 2-[[2-[(3-hydroxy-2-oxopropyl)-(2-hydroxypropan-2-yl)amino]cyclohexyl]-propan-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[[2-[(3-hydroxy-2-oxopropyl)-(2-hydroxypropan-2-yl)amino]cyclohexyl]-propan-2-ylamino]acetate?
The canonical SMILES for methyl 2-[[2-[(3-hydroxy-2-oxopropyl)-(2-hydroxypropan-2-yl)amino]cyclohexyl]-propan-2-ylamino]acetate is COC(=O)CN(C(C)C)C1CCCCC1N(CC(=O)CO)C(C)(C)O.
What is the InChIKey of methyl 2-[[2-[(3-hydroxy-2-oxopropyl)-(2-hydroxypropan-2-yl)amino]cyclohexyl]-propan-2-ylamino]acetate?
The InChIKey is OTYCOXPJHJIXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O5/c1-13(2)19(11-17(23)25-5)15-8-6-7-9-16(15)20(18(3,4)24)10-14(22)12-21/h13,15-16,21,24H,6-12H2,1-5H3.
What are the key properties of methyl 2-[[2-[(3-hydroxy-2-oxopropyl)-(2-hydroxypropan-2-yl)amino]cyclohexyl]-propan-2-ylamino]acetate?
methyl 2-[[2-[(3-hydroxy-2-oxopropyl)-(2-hydroxypropan-2-yl)amino]cyclohexyl]-propan-2-ylamino]acetate has a molecular weight of 358.48 g/mol, XLogP of 0.77, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(3-hydroxy-2-oxopropyl)-(2-hydroxypropan-2-yl)amino]cyclohexyl]-propan-2-ylamino]acetate is sourced from PubChem (CID 170057676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).