benzyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C30H33ClFNO4 — CID 167067758

IUPACbenzyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESC[C@@H](C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C30H33ClFNO4/c1-20(28(34)36-19-22-8-6-5-7-9-22)16-25(33-29(35)37-30(2,3)4)17-21-10-12-23(13-11-21)26-18-24(31)14-15-27(26)32/h5-15,18,20,25H,16-17,19H2,1-4H3,(H,33,35)/t20-,25-/m0/s1
InChIKeyWNVFURHXNHHFHG-CPJSRVTESA-N
MW526.05 g/mol
LogP7.35
Rot. Bonds9

About benzyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

benzyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 167067758) has the molecular formula C30H33ClFNO4 and a molecular weight of 526.05 g/mol. Its IUPAC name is benzyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Namebenzyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID167067758
Molecular FormulaC30H33ClFNO4
Molecular Weight526.05 g/mol
Exact Mass525.21
IUPAC Namebenzyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESC[C@@H](C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C30H33ClFNO4/c1-20(28(34)36-19-22-8-6-5-7-9-22)16-25(33-29(35)37-30(2,3)4)17-21-10-12-23(13-11-21)26-18-24(31)14-15-27(26)32/h5-15,18,20,25H,16-17,19H2,1-4H3,(H,33,35)/t20-,25-/m0/s1
InChIKeyWNVFURHXNHHFHG-CPJSRVTESA-N
XLogP7.35
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.05
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59607556
benzyl (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxymethyl)pentanoate
CID 122485512
ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(dimethylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 123396021
(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 58027482
methyl 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoate;2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 160586988
methyl (2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoate;(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 160586987
ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 123473819
(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 118431287
ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[2-hydroxyethyl(methyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 118260957
S-methyl (4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanethioate
CID 144755445
[(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethoxycarbonyl-1-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] sulfite
CID 118252244
ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2-chlorohydrazinyl)-2-methylpentanoate
CID 118190901

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of benzyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 167067758) is benzyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for benzyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for benzyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is C[C@@H](C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is WNVFURHXNHHFHG-CPJSRVTESA-N. The full InChI is InChI=1S/C30H33ClFNO4/c1-20(28(34)36-19-22-8-6-5-7-9-22)16-25(33-29(35)37-30(2,3)4)17-21-10-12-23(13-11-21)26-18-24(31)14-15-27(26)32/h5-15,18,20,25H,16-17,19H2,1-4H3,(H,33,35)/t20-,25-/m0/s1.
What are the key properties of benzyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
benzyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 526.05 g/mol, XLogP of 7.35, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 167067758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).