methyl (3S)-3-[[(1S)-2-[2-(4-chlorophenyl)ethyl]-3-oxo-1H-isoindol-1-yl]amino]-3-(3-fluorophenyl)propanoate

C26H24ClFN2O3 — CID 28698729

IUPACmethyl (3S)-3-[[(1S)-2-[2-(4-chlorophenyl)ethyl]-3-oxo-1H-isoindol-1-yl]amino]-3-(3-fluorophenyl)propanoate
SMILESCOC(=O)C[C@H](N[C@@H]1c2ccccc2C(=O)N1CCc1ccc(Cl)cc1)c1cccc(F)c1
InChIInChI=1S/C26H24ClFN2O3/c1-33-24(31)16-23(18-5-4-6-20(28)15-18)29-25-21-7-2-3-8-22(21)26(32)30(25)14-13-17-9-11-19(27)12-10-17/h2-12,15,23,25,29H,13-14,16H2,1H3/t23-,25-/m0/s1
InChIKeyKTRKOSWQQIFAEN-ZCYQVOJMSA-N
MW466.94 g/mol
LogP5.07
Rot. Bonds8

About methyl (3S)-3-[[(1S)-2-[2-(4-chlorophenyl)ethyl]-3-oxo-1H-isoindol-1-yl]amino]-3-(3-fluorophenyl)propanoate

methyl (3S)-3-[[(1S)-2-[2-(4-chlorophenyl)ethyl]-3-oxo-1H-isoindol-1-yl]amino]-3-(3-fluorophenyl)propanoate (PubChem CID 28698729) has the molecular formula C26H24ClFN2O3 and a molecular weight of 466.94 g/mol. Its IUPAC name is methyl (3S)-3-[[(1S)-2-[2-(4-chlorophenyl)ethyl]-3-oxo-1H-isoindol-1-yl]amino]-3-(3-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[[(1S)-2-[2-(4-chlorophenyl)ethyl]-3-oxo-1H-isoindol-1-yl]amino]-3-(3-fluorophenyl)propanoate
PubChem CID28698729
Molecular FormulaC26H24ClFN2O3
Molecular Weight466.94 g/mol
Exact Mass466.15
IUPAC Namemethyl (3S)-3-[[(1S)-2-[2-(4-chlorophenyl)ethyl]-3-oxo-1H-isoindol-1-yl]amino]-3-(3-fluorophenyl)propanoate
SMILESCOC(=O)C[C@H](N[C@@H]1c2ccccc2C(=O)N1CCc1ccc(Cl)cc1)c1cccc(F)c1
InChIInChI=1S/C26H24ClFN2O3/c1-33-24(31)16-23(18-5-4-6-20(28)15-18)29-25-21-7-2-3-8-22(21)26(32)30(25)14-13-17-9-11-19(27)12-10-17/h2-12,15,23,25,29H,13-14,16H2,1H3/t23-,25-/m0/s1
InChIKeyKTRKOSWQQIFAEN-ZCYQVOJMSA-N
XLogP5.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.94
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[2-[2-(4-chlorophenyl)ethyl]-3-oxo-1H-isoindol-1-yl]amino]-3-(3-fluorophenyl)propanoate
CID 25246730
(3S)-2-[2-(4-chlorophenyl)ethyl]-3-methoxy-3H-isoindol-1-one
CID 41121391
4-[[(1R)-1-(3-fluorophenyl)-3-methoxy-3-oxopropyl]amino]-4-oxobutanoate
CID 7316365
methyl 3-(4-chlorophenyl)-3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]propanoate
CID 16606215
3-(4-chlorophenyl)-2-(2-phenylethyl)-3H-isoindol-1-one
CID 70328600
methyl (3S)-3-amino-3-(3-fluorophenyl)propanoate
CID 7277827
2-[2-(4-chlorophenyl)ethyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide
CID 15996201
2-[1-(3-fluorophenyl)ethyl]-3-hydroxy-3H-isoindol-1-one
CID 141211060
(3R)-3-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one
CID 28685808
(Z)-4-[[1-(3-fluorophenyl)-3-methoxy-3-oxopropyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 51361765
methyl 3-[2-(4-chlorophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]propanoate
CID 122179902
1-[(4-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)-2-methoxyethyl]urea
CID 90623238

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[(1S)-2-[2-(4-chlorophenyl)ethyl]-3-oxo-1H-isoindol-1-yl]amino]-3-(3-fluorophenyl)propanoate?
The IUPAC name of methyl (3S)-3-[[(1S)-2-[2-(4-chlorophenyl)ethyl]-3-oxo-1H-isoindol-1-yl]amino]-3-(3-fluorophenyl)propanoate (CID 28698729) is methyl (3S)-3-[[(1S)-2-[2-(4-chlorophenyl)ethyl]-3-oxo-1H-isoindol-1-yl]amino]-3-(3-fluorophenyl)propanoate.
What is the SMILES notation for methyl (3S)-3-[[(1S)-2-[2-(4-chlorophenyl)ethyl]-3-oxo-1H-isoindol-1-yl]amino]-3-(3-fluorophenyl)propanoate?
The canonical SMILES for methyl (3S)-3-[[(1S)-2-[2-(4-chlorophenyl)ethyl]-3-oxo-1H-isoindol-1-yl]amino]-3-(3-fluorophenyl)propanoate is COC(=O)C[C@H](N[C@@H]1c2ccccc2C(=O)N1CCc1ccc(Cl)cc1)c1cccc(F)c1.
What is the InChIKey of methyl (3S)-3-[[(1S)-2-[2-(4-chlorophenyl)ethyl]-3-oxo-1H-isoindol-1-yl]amino]-3-(3-fluorophenyl)propanoate?
The InChIKey is KTRKOSWQQIFAEN-ZCYQVOJMSA-N. The full InChI is InChI=1S/C26H24ClFN2O3/c1-33-24(31)16-23(18-5-4-6-20(28)15-18)29-25-21-7-2-3-8-22(21)26(32)30(25)14-13-17-9-11-19(27)12-10-17/h2-12,15,23,25,29H,13-14,16H2,1H3/t23-,25-/m0/s1.
What are the key properties of methyl (3S)-3-[[(1S)-2-[2-(4-chlorophenyl)ethyl]-3-oxo-1H-isoindol-1-yl]amino]-3-(3-fluorophenyl)propanoate?
methyl (3S)-3-[[(1S)-2-[2-(4-chlorophenyl)ethyl]-3-oxo-1H-isoindol-1-yl]amino]-3-(3-fluorophenyl)propanoate has a molecular weight of 466.94 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[(1S)-2-[2-(4-chlorophenyl)ethyl]-3-oxo-1H-isoindol-1-yl]amino]-3-(3-fluorophenyl)propanoate is sourced from PubChem (CID 28698729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).