(3R)-3-amino-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid

C24H29N3O3 — CID 129027008

IUPAC(3R)-3-amino-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid
SMILESCc1ccc(-c2ncc(C)n2Cc2ccccc2OCCC[C@@H](N)CC(=O)O)cc1
InChIInChI=1S/C24H29N3O3/c1-17-9-11-19(12-10-17)24-26-15-18(2)27(24)16-20-6-3-4-8-22(20)30-13-5-7-21(25)14-23(28)29/h3-4,6,8-12,15,21H,5,7,13-14,16,25H2,1-2H3,(H,28,29)/t21-/m1/s1
InChIKeyDPVVPNAJWAKTCW-OAQYLSRUSA-N
MW407.51 g/mol
LogP4.18
Rot. Bonds10

About (3R)-3-amino-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid

(3R)-3-amino-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid (PubChem CID 129027008) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is (3R)-3-amino-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name(3R)-3-amino-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid
PubChem CID129027008
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name(3R)-3-amino-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid
SMILESCc1ccc(-c2ncc(C)n2Cc2ccccc2OCCC[C@@H](N)CC(=O)O)cc1
InChIInChI=1S/C24H29N3O3/c1-17-9-11-19(12-10-17)24-26-15-18(2)27(24)16-20-6-3-4-8-22(20)30-13-5-7-21(25)14-23(28)29/h3-4,6,8-12,15,21H,5,7,13-14,16,25H2,1-2H3,(H,28,29)/t21-/m1/s1
InChIKeyDPVVPNAJWAKTCW-OAQYLSRUSA-N
XLogP4.18
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-amino-6-[2-[[5-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid
CID 129027021
(3R)-3-amino-6-[4-methyl-2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid
CID 129026927
6-[2-[[2-(4-methoxyphenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid
CID 138488028
3-methyl-6-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid
CID 126752364
ethyl (3R)-3-amino-6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]hexanoate
CID 129026941
2-(4-iodophenyl)-5-methyl-1-[(2-methylphenyl)methyl]imidazole;(4R)-4-methyl-7-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]heptan-2-one;(3R)-3-methyl-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid;2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenol;5-methyl-2-(4-methylphenyl)-1-[(2-methylphenyl)methyl]imidazole
CID 157138534
(4R)-4-methyl-7-[2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenoxy]heptan-2-one;(3R)-3-methyl-6-[2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid;2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenol
CID 159245260
(3R)-3-amino-6-[2-[[5-(trifluoromethyl)-2-[4-(trifluoromethyl)cyclohexyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid
CID 162620378
ethyl 6-[2-[[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoate
CID 121269552
ethyl (3R)-6-[4-fluoro-2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]-3-methylhexanoate
CID 129027012
(3R)-3-amino-6-[2-[[2,4-dimethyl-7-[4-(trifluoromethoxy)phenyl]-4,5-dihydroazepin-1-yl]methyl]phenoxy]hexanoic acid
CID 148928171
(E)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid
CID 121269564

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid?
The IUPAC name of (3R)-3-amino-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid (CID 129027008) is (3R)-3-amino-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for (3R)-3-amino-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid?
The canonical SMILES for (3R)-3-amino-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid is Cc1ccc(-c2ncc(C)n2Cc2ccccc2OCCC[C@@H](N)CC(=O)O)cc1.
What is the InChIKey of (3R)-3-amino-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid?
The InChIKey is DPVVPNAJWAKTCW-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-17-9-11-19(12-10-17)24-26-15-18(2)27(24)16-20-6-3-4-8-22(20)30-13-5-7-21(25)14-23(28)29/h3-4,6,8-12,15,21H,5,7,13-14,16,25H2,1-2H3,(H,28,29)/t21-/m1/s1.
What are the key properties of (3R)-3-amino-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid?
(3R)-3-amino-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid has a molecular weight of 407.51 g/mol, XLogP of 4.18, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 129027008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).