2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C22H25ClFNO4 — CID 123834349

IUPAC2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCCC(Cc1ccc(-c2cc(Cl)ccc2F)cc1)(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C22H25ClFNO4/c1-5-22(19(26)27,25-20(28)29-21(2,3)4)13-14-6-8-15(9-7-14)17-12-16(23)10-11-18(17)24/h6-12H,5,13H2,1-4H3,(H,25,28)(H,26,27)
InChIKeyVJTHJCWXLJPLSD-UHFFFAOYSA-N
MW421.90 g/mol
LogP5.45
Rot. Bonds6

About 2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 123834349) has the molecular formula C22H25ClFNO4 and a molecular weight of 421.90 g/mol. Its IUPAC name is 2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID123834349
Molecular FormulaC22H25ClFNO4
Molecular Weight421.90 g/mol
Exact Mass421.15
IUPAC Name2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCCC(Cc1ccc(-c2cc(Cl)ccc2F)cc1)(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C22H25ClFNO4/c1-5-22(19(26)27,25-20(28)29-21(2,3)4)13-14-6-8-15(9-7-14)17-12-16(23)10-11-18(17)24/h6-12H,5,13H2,1-4H3,(H,25,28)(H,26,27)
InChIKeyVJTHJCWXLJPLSD-UHFFFAOYSA-N
XLogP5.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.90
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid with MolForge

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Related Compounds

3-[4-(5-chloro-2-fluorophenyl)phenyl]-2,2-dimethylpropanoic acid
CID 138006654
ethyl (3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59607556
(2S)-5-(4-chlorophenyl)-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 173074580
ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 123473819
benzyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 167067758
ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(dimethylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 123396021
2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 22238457
[(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethoxycarbonyl-1-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] sulfite
CID 118252244
tert-butyl N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(2,2,5-trimethyl-4-methylidene-6-oxo-1,3-dioxan-5-yl)propan-2-yl]carbamate
CID 118287431
benzyl 2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 19011458
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
2-[(5-chloro-2-fluorobenzoyl)amino]-2-methylbutanoic acid
CID 79792917

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of 2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 123834349) is 2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for 2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for 2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CCC(Cc1ccc(-c2cc(Cl)ccc2F)cc1)(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is VJTHJCWXLJPLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFNO4/c1-5-22(19(26)27,25-20(28)29-21(2,3)4)13-14-6-8-15(9-7-14)17-12-16(23)10-11-18(17)24/h6-12H,5,13H2,1-4H3,(H,25,28)(H,26,27).
What are the key properties of 2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 421.90 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 123834349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).