1-(2-cycloheptyloxy-2-oxo-1,1-diphenylethoxy)propyl (2S)-2-aminopropanoate

C27H35NO5 — CID 177226566

IUPAC1-(2-cycloheptyloxy-2-oxo-1,1-diphenylethoxy)propyl (2S)-2-aminopropanoate
SMILESCCC(OC(=O)[C@H](C)N)OC(C(=O)OC1CCCCCC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H35NO5/c1-3-24(32-25(29)20(2)28)33-27(21-14-8-6-9-15-21,22-16-10-7-11-17-22)26(30)31-23-18-12-4-5-13-19-23/h6-11,14-17,20,23-24H,3-5,12-13,18-19,28H2,1-2H3/t20-,24?/m0/s1
InChIKeyOHUCEPFOBUZBSI-QHELBMECSA-N
MW453.58 g/mol
LogP4.84
Rot. Bonds9

About 1-(2-cycloheptyloxy-2-oxo-1,1-diphenylethoxy)propyl (2S)-2-aminopropanoate

1-(2-cycloheptyloxy-2-oxo-1,1-diphenylethoxy)propyl (2S)-2-aminopropanoate (PubChem CID 177226566) has the molecular formula C27H35NO5 and a molecular weight of 453.58 g/mol. Its IUPAC name is 1-(2-cycloheptyloxy-2-oxo-1,1-diphenylethoxy)propyl (2S)-2-aminopropanoate.

Molecular Properties

Compound Name1-(2-cycloheptyloxy-2-oxo-1,1-diphenylethoxy)propyl (2S)-2-aminopropanoate
PubChem CID177226566
Molecular FormulaC27H35NO5
Molecular Weight453.58 g/mol
Exact Mass453.25
IUPAC Name1-(2-cycloheptyloxy-2-oxo-1,1-diphenylethoxy)propyl (2S)-2-aminopropanoate
SMILESCCC(OC(=O)[C@H](C)N)OC(C(=O)OC1CCCCCC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H35NO5/c1-3-24(32-25(29)20(2)28)33-27(21-14-8-6-9-15-21,22-16-10-7-11-17-22)26(30)31-23-18-12-4-5-13-19-23/h6-11,14-17,20,23-24H,3-5,12-13,18-19,28H2,1-2H3/t20-,24?/m0/s1
InChIKeyOHUCEPFOBUZBSI-QHELBMECSA-N
XLogP4.84
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

cyclopentyl 2-amino-2-phenylpropanoate
CID 62488557
1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)propyl decanoate formate
CID 172567397
1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)propyl hexadecanoate formate
CID 172566640
[2-methyl-1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)propyl] propanoate
CID 172566592
cycloheptyl 2-aminopropanoate;hydrochloride
CID 74957485
(1,1-dimethylpiperidin-1-ium-4-yl) 2,2-diphenyl-2-propoxyacetate
CID 72793860
(1-oxidopiperidin-1-ium-4-yl) 2,2-diphenyl-2-propoxyacetate
CID 10155959
[cyclohexyl-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] 3-methylbutanoate;methanol
CID 177225018
cyclohexyl (2S)-2-[[ethyl(phenoxy)phosphoryl]amino]propanoate
CID 170067038
[(2S)-1-cyclohexyl-2-phenoxypropyl] (2S)-2-aminopropanoate
CID 137444928
cyclohexyl 2-aminopropanoate;ethene
CID 144654176
spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[cyclopentyl(2-methylpropoxycarbonyloxy)methoxy]-2,2-diphenylacetate formate
CID 172566893

Frequently Asked Questions

What is the IUPAC name of 1-(2-cycloheptyloxy-2-oxo-1,1-diphenylethoxy)propyl (2S)-2-aminopropanoate?
The IUPAC name of 1-(2-cycloheptyloxy-2-oxo-1,1-diphenylethoxy)propyl (2S)-2-aminopropanoate (CID 177226566) is 1-(2-cycloheptyloxy-2-oxo-1,1-diphenylethoxy)propyl (2S)-2-aminopropanoate.
What is the SMILES notation for 1-(2-cycloheptyloxy-2-oxo-1,1-diphenylethoxy)propyl (2S)-2-aminopropanoate?
The canonical SMILES for 1-(2-cycloheptyloxy-2-oxo-1,1-diphenylethoxy)propyl (2S)-2-aminopropanoate is CCC(OC(=O)[C@H](C)N)OC(C(=O)OC1CCCCCC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(2-cycloheptyloxy-2-oxo-1,1-diphenylethoxy)propyl (2S)-2-aminopropanoate?
The InChIKey is OHUCEPFOBUZBSI-QHELBMECSA-N. The full InChI is InChI=1S/C27H35NO5/c1-3-24(32-25(29)20(2)28)33-27(21-14-8-6-9-15-21,22-16-10-7-11-17-22)26(30)31-23-18-12-4-5-13-19-23/h6-11,14-17,20,23-24H,3-5,12-13,18-19,28H2,1-2H3/t20-,24?/m0/s1.
What are the key properties of 1-(2-cycloheptyloxy-2-oxo-1,1-diphenylethoxy)propyl (2S)-2-aminopropanoate?
1-(2-cycloheptyloxy-2-oxo-1,1-diphenylethoxy)propyl (2S)-2-aminopropanoate has a molecular weight of 453.58 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cycloheptyloxy-2-oxo-1,1-diphenylethoxy)propyl (2S)-2-aminopropanoate is sourced from PubChem (CID 177226566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).