3-[4-[(2,3-difluorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid

C30H33F2NO4 — CID 23016978

IUPAC3-[4-[(2,3-difluorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
SMILESCc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3cccc(F)c3F)ccc2CCC(=O)O)c1
InChIInChI=1S/C30H33F2NO4/c1-18(2)12-26(23-14-19(3)13-20(4)15-23)33-30(36)24-16-21(8-9-22(24)10-11-28(34)35)17-37-27-7-5-6-25(31)29(27)32/h5-9,13-16,18,26H,10-12,17H2,1-4H3,(H,33,36)(H,34,35)
InChIKeyDAPQMHVIKFLWDP-UHFFFAOYSA-N
MW509.59 g/mol
LogP6.70
Rot. Bonds11

About 3-[4-[(2,3-difluorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid

3-[4-[(2,3-difluorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid (PubChem CID 23016978) has the molecular formula C30H33F2NO4 and a molecular weight of 509.59 g/mol. Its IUPAC name is 3-[4-[(2,3-difluorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2,3-difluorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
PubChem CID23016978
Molecular FormulaC30H33F2NO4
Molecular Weight509.59 g/mol
Exact Mass509.24
IUPAC Name3-[4-[(2,3-difluorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
SMILESCc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3cccc(F)c3F)ccc2CCC(=O)O)c1
InChIInChI=1S/C30H33F2NO4/c1-18(2)12-26(23-14-19(3)13-20(4)15-23)33-30(36)24-16-21(8-9-22(24)10-11-28(34)35)17-37-27-7-5-6-25(31)29(27)32/h5-9,13-16,18,26H,10-12,17H2,1-4H3,(H,33,36)(H,34,35)
InChIKeyDAPQMHVIKFLWDP-UHFFFAOYSA-N
XLogP6.70
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.59
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[4-[(2,3-difluorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid with MolForge

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Related Compounds

Adomeglivant
CID 91933867
Krp-101
CID 9825046
YAP/TAZ inhibitor-3
CID 155214091
(2s)-2-{4-Butoxy-3-[({[2-Fluoro-4-(Trifluoromethyl)phenyl]carbonyl}amino)methyl]benzyl}butanoic Acid
CID 16220190
(2S)-2-{3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]-4-methoxybenzyl}butanoic acid
CID 11711595
(2s)-2-(4-Propoxy-3-{[({4-[(3s,5s,7s)-Tricyclo[3.3.1.1~3,7~]dec-1-Yl]phenyl}carbonyl)amino]methyl}benzyl)butanoic Acid
CID 25243830
(2r)-2-Benzyl-3-(4-Propoxy-3-{[({4-[(3s,5s,7s)-Tricyclo[3.3.1.1~3,7~]dec-1-Yl]phenyl}carbonyl)amino]methyl}phenyl)propanoic Acid
CID 50925432
(2s)-2-Benzyl-3-(4-Propoxy-3-{[({4-[(3s,5s,7s)-Tricyclo[3.3.1.1~3,7~]dec-1-Yl]phenyl}carbonyl)amino]methyl}phenyl)propanoic Acid
CID 50994601
3-[4-(3,5-Dimethylphenoxy)-2-({[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 10028427
3-[4-(3-Cyanophenoxy)-2-({[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 10368064
3-[4-(3,5-Difluorophenoxy)-2-({[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 10368531
3-[4-[(2,5-Dimethylphenoxy)methyl]-2-({[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]-propanoic acid
CID 11562422

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,3-difluorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(2,3-difluorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid (CID 23016978) is 3-[4-[(2,3-difluorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(2,3-difluorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(2,3-difluorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid is Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3cccc(F)c3F)ccc2CCC(=O)O)c1.
What is the InChIKey of 3-[4-[(2,3-difluorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is DAPQMHVIKFLWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2NO4/c1-18(2)12-26(23-14-19(3)13-20(4)15-23)33-30(36)24-16-21(8-9-22(24)10-11-28(34)35)17-37-27-7-5-6-25(31)29(27)32/h5-9,13-16,18,26H,10-12,17H2,1-4H3,(H,33,36)(H,34,35).
What are the key properties of 3-[4-[(2,3-difluorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
3-[4-[(2,3-difluorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 509.59 g/mol, XLogP of 6.70, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,3-difluorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 23016978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).