(2S)-3-[3-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-4-methoxyphenyl]-2-methylpropanoic acid

C25H24FNO5 — CID 58031797

IUPAC(2S)-3-[3-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-4-methoxyphenyl]-2-methylpropanoic acid
SMILESCOc1ccc(C[C@H](C)C(=O)O)cc1C(=O)NCc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C25H24FNO5/c1-16(25(29)30)13-18-5-12-23(31-2)22(14-18)24(28)27-15-17-3-8-20(9-4-17)32-21-10-6-19(26)7-11-21/h3-12,14,16H,13,15H2,1-2H3,(H,27,28)(H,29,30)/t16-/m0/s1
InChIKeyUPPSJAVBIWKBTB-INIZCTEOSA-N
MW437.47 g/mol
LogP4.82
Rot. Bonds9

About (2S)-3-[3-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-4-methoxyphenyl]-2-methylpropanoic acid

(2S)-3-[3-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-4-methoxyphenyl]-2-methylpropanoic acid (PubChem CID 58031797) has the molecular formula C25H24FNO5 and a molecular weight of 437.47 g/mol. Its IUPAC name is (2S)-3-[3-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-4-methoxyphenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-4-methoxyphenyl]-2-methylpropanoic acid
PubChem CID58031797
Molecular FormulaC25H24FNO5
Molecular Weight437.47 g/mol
Exact Mass437.16
IUPAC Name(2S)-3-[3-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-4-methoxyphenyl]-2-methylpropanoic acid
SMILESCOc1ccc(C[C@H](C)C(=O)O)cc1C(=O)NCc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C25H24FNO5/c1-16(25(29)30)13-18-5-12-23(31-2)22(14-18)24(28)27-15-17-3-8-20(9-4-17)32-21-10-6-19(26)7-11-21/h3-12,14,16H,13,15H2,1-2H3,(H,27,28)(H,29,30)/t16-/m0/s1
InChIKeyUPPSJAVBIWKBTB-INIZCTEOSA-N
XLogP4.82
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-hydroxypropanoic acid
CID 20777373
2-[[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]methyl]butanoic acid
CID 20777225
(2S)-2-[[3-[[4-(4-hydroxyphenoxy)phenyl]methylcarbamoyl]-4-methoxyphenyl]methyl]pentanoic acid
CID 139985268
1-N,3-N-bis[(4-fluorophenyl)methyl]-4-methoxybenzene-1,3-dicarboxamide
CID 71761549
4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]benzoic acid
CID 162755933
2-cyclohexyloxy-3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]propanoic acid;difluoromethane
CID 160771886
methyl 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoate
CID 20777435
ethyl 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxy]propanoate
CID 20777423
5-chloro-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-methoxybenzamide
CID 100529367
2-fluoro-N-[(4-fluorophenyl)methyl]-4-methoxybenzamide
CID 30691396
5-[(2R)-2-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]butyl]-N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-methoxybenzamide
CID 11520052
N-[(4-fluorophenyl)methyl]-2-methoxy-5-[methyl(methylsulfonyl)amino]benzamide
CID 28560777

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-4-methoxyphenyl]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[3-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-4-methoxyphenyl]-2-methylpropanoic acid (CID 58031797) is (2S)-3-[3-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-4-methoxyphenyl]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[3-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-4-methoxyphenyl]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[3-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-4-methoxyphenyl]-2-methylpropanoic acid is COc1ccc(C[C@H](C)C(=O)O)cc1C(=O)NCc1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of (2S)-3-[3-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-4-methoxyphenyl]-2-methylpropanoic acid?
The InChIKey is UPPSJAVBIWKBTB-INIZCTEOSA-N. The full InChI is InChI=1S/C25H24FNO5/c1-16(25(29)30)13-18-5-12-23(31-2)22(14-18)24(28)27-15-17-3-8-20(9-4-17)32-21-10-6-19(26)7-11-21/h3-12,14,16H,13,15H2,1-2H3,(H,27,28)(H,29,30)/t16-/m0/s1.
What are the key properties of (2S)-3-[3-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-4-methoxyphenyl]-2-methylpropanoic acid?
(2S)-3-[3-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-4-methoxyphenyl]-2-methylpropanoic acid has a molecular weight of 437.47 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-4-methoxyphenyl]-2-methylpropanoic acid is sourced from PubChem (CID 58031797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).