methyl (2S)-2-[[2-(3-chlorophenyl)-1-(4-fluorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoate

C27H33ClFNO4 — CID 156883674

IUPACmethyl (2S)-2-[[2-(3-chlorophenyl)-1-(4-fluorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoate
SMILESCOC(=O)[C@H](CC1CCCCC1)NC(=O)OC(c1ccc(F)cc1)C(C)(C)c1cccc(Cl)c1
InChIInChI=1S/C27H33ClFNO4/c1-27(2,20-10-7-11-21(28)17-20)24(19-12-14-22(29)15-13-19)34-26(32)30-23(25(31)33-3)16-18-8-5-4-6-9-18/h7,10-15,17-18,23-24H,4-6,8-9,16H2,1-3H3,(H,30,32)/t23-,24?/m0/s1
InChIKeyMYOZNSFITIDOSO-UXMRNZNESA-N
MW490.02 g/mol
LogP6.74
Rot. Bonds8

About methyl (2S)-2-[[2-(3-chlorophenyl)-1-(4-fluorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoate

methyl (2S)-2-[[2-(3-chlorophenyl)-1-(4-fluorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoate (PubChem CID 156883674) has the molecular formula C27H33ClFNO4 and a molecular weight of 490.02 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(3-chlorophenyl)-1-(4-fluorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(3-chlorophenyl)-1-(4-fluorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoate
PubChem CID156883674
Molecular FormulaC27H33ClFNO4
Molecular Weight490.02 g/mol
Exact Mass489.21
IUPAC Namemethyl (2S)-2-[[2-(3-chlorophenyl)-1-(4-fluorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoate
SMILESCOC(=O)[C@H](CC1CCCCC1)NC(=O)OC(c1ccc(F)cc1)C(C)(C)c1cccc(Cl)c1
InChIInChI=1S/C27H33ClFNO4/c1-27(2,20-10-7-11-21(28)17-20)24(19-12-14-22(29)15-13-19)34-26(32)30-23(25(31)33-3)16-18-8-5-4-6-9-18/h7,10-15,17-18,23-24H,4-6,8-9,16H2,1-3H3,(H,30,32)/t23-,24?/m0/s1
InChIKeyMYOZNSFITIDOSO-UXMRNZNESA-N
XLogP6.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.02
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-chlorophenyl)-1-(4-fluorophenyl)-2-methylpropyl] N-[1-[[4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
CID 175379949
methyl (2S)-2-[[(2S)-2-[[1,2-bis(3-chlorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 156884301
[1,2-bis(3-chlorophenyl)-2-methylpropyl] N-[3-cyclohexyl-1-oxo-1-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]propan-2-yl]carbamate
CID 167455843
(2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-1-(4-fluorophenyl)-2-methylpropoxy]carbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
CID 175388982
methyl (2S)-2-[[2-(3-chlorophenyl)-2-methyl-1-phenylpropoxy]carbonylamino]-3-(3,4-dichlorophenyl)propanoate
CID 167455847
[2-(3-chlorophenyl)-2-methyl-1-naphthalen-2-ylpropyl] N-[3-cyclohexyl-1-oxo-1-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]propan-2-yl]carbamate
CID 167455552
[2-(3-chlorophenyl)-2-methyl-1-(3-methylphenyl)propyl] N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate
CID 156883744
[2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate
CID 156883849
methyl (2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethoxy]carbonylamino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 167455386
[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-3-cyclopentyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 167455617
methyl 2-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-3-(2-oxo-1-azaspiro[4.5]decan-3-yl)propanoate
CID 156884266
methyl 2-[[2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-3-(2-oxo-1-azaspiro[4.5]decan-3-yl)propanoate
CID 175380095

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(3-chlorophenyl)-1-(4-fluorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoate?
The IUPAC name of methyl (2S)-2-[[2-(3-chlorophenyl)-1-(4-fluorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoate (CID 156883674) is methyl (2S)-2-[[2-(3-chlorophenyl)-1-(4-fluorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(3-chlorophenyl)-1-(4-fluorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoate?
The canonical SMILES for methyl (2S)-2-[[2-(3-chlorophenyl)-1-(4-fluorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoate is COC(=O)[C@H](CC1CCCCC1)NC(=O)OC(c1ccc(F)cc1)C(C)(C)c1cccc(Cl)c1.
What is the InChIKey of methyl (2S)-2-[[2-(3-chlorophenyl)-1-(4-fluorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoate?
The InChIKey is MYOZNSFITIDOSO-UXMRNZNESA-N. The full InChI is InChI=1S/C27H33ClFNO4/c1-27(2,20-10-7-11-21(28)17-20)24(19-12-14-22(29)15-13-19)34-26(32)30-23(25(31)33-3)16-18-8-5-4-6-9-18/h7,10-15,17-18,23-24H,4-6,8-9,16H2,1-3H3,(H,30,32)/t23-,24?/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(3-chlorophenyl)-1-(4-fluorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoate?
methyl (2S)-2-[[2-(3-chlorophenyl)-1-(4-fluorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoate has a molecular weight of 490.02 g/mol, XLogP of 6.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(3-chlorophenyl)-1-(4-fluorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoate is sourced from PubChem (CID 156883674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).