cyclohexyl 4-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]methyl]benzoate

C24H29NO4 — CID 145416176

IUPACcyclohexyl 4-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]methyl]benzoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NCc1ccc(C(=O)OC2CCCCC2)cc1
InChIInChI=1S/C24H29NO4/c1-28-24(27)22(16-18-8-4-2-5-9-18)25-17-19-12-14-20(15-13-19)23(26)29-21-10-6-3-7-11-21/h2,4-5,8-9,12-15,21-22,25H,3,6-7,10-11,16-17H2,1H3/t22-/m1/s1
InChIKeyITYCJVRCEACYOK-JOCHJYFZSA-N
MW395.50 g/mol
LogP4.05
Rot. Bonds8

About cyclohexyl 4-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]methyl]benzoate

cyclohexyl 4-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]methyl]benzoate (PubChem CID 145416176) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is cyclohexyl 4-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]methyl]benzoate.

Molecular Properties

Compound Namecyclohexyl 4-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]methyl]benzoate
PubChem CID145416176
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Namecyclohexyl 4-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]methyl]benzoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NCc1ccc(C(=O)OC2CCCCC2)cc1
InChIInChI=1S/C24H29NO4/c1-28-24(27)22(16-18-8-4-2-5-9-18)25-17-19-12-14-20(15-13-19)23(26)29-21-10-6-3-7-11-21/h2,4-5,8-9,12-15,21-22,25H,3,6-7,10-11,16-17H2,1H3/t22-/m1/s1
InChIKeyITYCJVRCEACYOK-JOCHJYFZSA-N
XLogP4.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cyclohexyl (2S)-2-(methylamino)-3-phenylpropanoate
CID 155077226
methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate
CID 101373145
[(2S)-2-(benzylamino)-3-phenylpropanoyl] (2S)-2-(benzylamino)-3-phenylpropanoate
CID 140618635
cyclohexyl 4-[(2-phenylacetyl)amino]benzoate
CID 682571
benzyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate
CID 10690881
methyl (2R)-2-(benzylamino)-3-sulfanylpropanoate
CID 21155893
methyl (2S)-3-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)propanoate
CID 87297801
cyclooctyl (2S)-2-amino-3-phenylpropanoate
CID 155077382
cyclodecyl (2S)-2-amino-3-phenylpropanoate
CID 166650895
2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetic acid
CID 70091345
methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
CID 15499312
methyl 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]benzoate
CID 17178335

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]methyl]benzoate?
The IUPAC name of cyclohexyl 4-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]methyl]benzoate (CID 145416176) is cyclohexyl 4-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]methyl]benzoate.
What is the SMILES notation for cyclohexyl 4-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]methyl]benzoate?
The canonical SMILES for cyclohexyl 4-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]methyl]benzoate is COC(=O)[C@@H](Cc1ccccc1)NCc1ccc(C(=O)OC2CCCCC2)cc1.
What is the InChIKey of cyclohexyl 4-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]methyl]benzoate?
The InChIKey is ITYCJVRCEACYOK-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H29NO4/c1-28-24(27)22(16-18-8-4-2-5-9-18)25-17-19-12-14-20(15-13-19)23(26)29-21-10-6-3-7-11-21/h2,4-5,8-9,12-15,21-22,25H,3,6-7,10-11,16-17H2,1H3/t22-/m1/s1.
What are the key properties of cyclohexyl 4-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]methyl]benzoate?
cyclohexyl 4-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]methyl]benzoate has a molecular weight of 395.50 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]methyl]benzoate is sourced from PubChem (CID 145416176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).