methyl (2S)-3-[4-(cyclohexylmethoxy)phenyl]-2-[[2-(2-phenylethyl)benzoyl]amino]propanoate

C32H37NO4 — CID 70123177

IUPACmethyl (2S)-3-[4-(cyclohexylmethoxy)phenyl]-2-[[2-(2-phenylethyl)benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCC2CCCCC2)cc1)NC(=O)c1ccccc1CCc1ccccc1
InChIInChI=1S/C32H37NO4/c1-36-32(35)30(22-25-17-20-28(21-18-25)37-23-26-12-6-3-7-13-26)33-31(34)29-15-9-8-14-27(29)19-16-24-10-4-2-5-11-24/h2,4-5,8-11,14-15,17-18,20-21,26,30H,3,6-7,12-13,16,19,22-23H2,1H3,(H,33,34)/t30-/m0/s1
InChIKeyLHLZPZRSFWBHLW-PMERELPUSA-N
MW499.65 g/mol
LogP5.95
Rot. Bonds11

About methyl (2S)-3-[4-(cyclohexylmethoxy)phenyl]-2-[[2-(2-phenylethyl)benzoyl]amino]propanoate

methyl (2S)-3-[4-(cyclohexylmethoxy)phenyl]-2-[[2-(2-phenylethyl)benzoyl]amino]propanoate (PubChem CID 70123177) has the molecular formula C32H37NO4 and a molecular weight of 499.65 g/mol. Its IUPAC name is methyl (2S)-3-[4-(cyclohexylmethoxy)phenyl]-2-[[2-(2-phenylethyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-(cyclohexylmethoxy)phenyl]-2-[[2-(2-phenylethyl)benzoyl]amino]propanoate
PubChem CID70123177
Molecular FormulaC32H37NO4
Molecular Weight499.65 g/mol
Exact Mass499.27
IUPAC Namemethyl (2S)-3-[4-(cyclohexylmethoxy)phenyl]-2-[[2-(2-phenylethyl)benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCC2CCCCC2)cc1)NC(=O)c1ccccc1CCc1ccccc1
InChIInChI=1S/C32H37NO4/c1-36-32(35)30(22-25-17-20-28(21-18-25)37-23-26-12-6-3-7-13-26)33-31(34)29-15-9-8-14-27(29)19-16-24-10-4-2-5-11-24/h2,4-5,8-11,14-15,17-18,20-21,26,30H,3,6-7,12-13,16,19,22-23H2,1H3,(H,33,34)/t30-/m0/s1
InChIKeyLHLZPZRSFWBHLW-PMERELPUSA-N
XLogP5.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.65
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-3-[4-(cyclohexylmethoxy)phenyl]-2-[[2-(2-phenylethyl)benzoyl]amino]propanoate with MolForge

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Related Compounds

methyl 3-[4-(cyclohexylmethoxy)phenyl]-2-[[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]amino]propanoate
CID 70124742
methyl (2S)-2-[[1-(cyclohexylmethyl)-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl]amino]-3-phenylpropanoate
CID 69472036
methyl 2-[(2-methylbenzoyl)amino]-3-phenylpropanoate
CID 3350942
methyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 110493570
2-tert-butyl-N-[(2S)-1-[4-(cyclohexylmethoxy)phenyl]-3-oxopropan-2-yl]-5-phenylpentanamide
CID 142041257
methyl (2S)-2-[[1-cyclohexyl-5-(methylcarbamoyl)-4-oxopyridine-3-carbonyl]amino]-3-phenylpropanoate
CID 26359512
methyl (2S)-2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-phenylpropanoate
CID 10807081
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 67578288
(3S)-3-(3-cyclohexylpropylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 101199390
N-[1-(4-methoxyphenyl)ethyl]-2-(2-phenylethyl)benzamide
CID 46763830
methyl 2-(cyclopentylamino)-4-phenylbutanoate
CID 62881627
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate
CID 40744068

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-(cyclohexylmethoxy)phenyl]-2-[[2-(2-phenylethyl)benzoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-[4-(cyclohexylmethoxy)phenyl]-2-[[2-(2-phenylethyl)benzoyl]amino]propanoate (CID 70123177) is methyl (2S)-3-[4-(cyclohexylmethoxy)phenyl]-2-[[2-(2-phenylethyl)benzoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[4-(cyclohexylmethoxy)phenyl]-2-[[2-(2-phenylethyl)benzoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-[4-(cyclohexylmethoxy)phenyl]-2-[[2-(2-phenylethyl)benzoyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(OCC2CCCCC2)cc1)NC(=O)c1ccccc1CCc1ccccc1.
What is the InChIKey of methyl (2S)-3-[4-(cyclohexylmethoxy)phenyl]-2-[[2-(2-phenylethyl)benzoyl]amino]propanoate?
The InChIKey is LHLZPZRSFWBHLW-PMERELPUSA-N. The full InChI is InChI=1S/C32H37NO4/c1-36-32(35)30(22-25-17-20-28(21-18-25)37-23-26-12-6-3-7-13-26)33-31(34)29-15-9-8-14-27(29)19-16-24-10-4-2-5-11-24/h2,4-5,8-11,14-15,17-18,20-21,26,30H,3,6-7,12-13,16,19,22-23H2,1H3,(H,33,34)/t30-/m0/s1.
What are the key properties of methyl (2S)-3-[4-(cyclohexylmethoxy)phenyl]-2-[[2-(2-phenylethyl)benzoyl]amino]propanoate?
methyl (2S)-3-[4-(cyclohexylmethoxy)phenyl]-2-[[2-(2-phenylethyl)benzoyl]amino]propanoate has a molecular weight of 499.65 g/mol, XLogP of 5.95, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-(cyclohexylmethoxy)phenyl]-2-[[2-(2-phenylethyl)benzoyl]amino]propanoate is sourced from PubChem (CID 70123177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).