(3S)-3-amino-3-[5-[4-octyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid

C22H30F3N3O2 — CID 58724988

IUPAC(3S)-3-amino-3-[5-[4-octyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid
SMILESCCCCCCCCc1ccc(-c2cnc([C@@](C)(N)CC(=O)O)[nH]2)cc1C(F)(F)F
InChIInChI=1S/C22H30F3N3O2/c1-3-4-5-6-7-8-9-15-10-11-16(12-17(15)22(23,24)25)18-14-27-20(28-18)21(2,26)13-19(29)30/h10-12,14H,3-9,13,26H2,1-2H3,(H,27,28)(H,29,30)/t21-/m0/s1
InChIKeyJVNPHLYLMOHJCX-NRFANRHFSA-N
MW425.50 g/mol
LogP5.65
Rot. Bonds11

About (3S)-3-amino-3-[5-[4-octyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid

(3S)-3-amino-3-[5-[4-octyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid (PubChem CID 58724988) has the molecular formula C22H30F3N3O2 and a molecular weight of 425.50 g/mol. Its IUPAC name is (3S)-3-amino-3-[5-[4-octyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-[5-[4-octyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid
PubChem CID58724988
Molecular FormulaC22H30F3N3O2
Molecular Weight425.50 g/mol
Exact Mass425.23
IUPAC Name(3S)-3-amino-3-[5-[4-octyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid
SMILESCCCCCCCCc1ccc(-c2cnc([C@@](C)(N)CC(=O)O)[nH]2)cc1C(F)(F)F
InChIInChI=1S/C22H30F3N3O2/c1-3-4-5-6-7-8-9-15-10-11-16(12-17(15)22(23,24)25)18-14-27-20(28-18)21(2,26)13-19(29)30/h10-12,14H,3-9,13,26H2,1-2H3,(H,27,28)(H,29,30)/t21-/m0/s1
InChIKeyJVNPHLYLMOHJCX-NRFANRHFSA-N
XLogP5.65
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.50
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[5-[4-octyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid?
The IUPAC name of (3S)-3-amino-3-[5-[4-octyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid (CID 58724988) is (3S)-3-amino-3-[5-[4-octyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid.
What is the SMILES notation for (3S)-3-amino-3-[5-[4-octyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid?
The canonical SMILES for (3S)-3-amino-3-[5-[4-octyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid is CCCCCCCCc1ccc(-c2cnc([C@@](C)(N)CC(=O)O)[nH]2)cc1C(F)(F)F.
What is the InChIKey of (3S)-3-amino-3-[5-[4-octyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid?
The InChIKey is JVNPHLYLMOHJCX-NRFANRHFSA-N. The full InChI is InChI=1S/C22H30F3N3O2/c1-3-4-5-6-7-8-9-15-10-11-16(12-17(15)22(23,24)25)18-14-27-20(28-18)21(2,26)13-19(29)30/h10-12,14H,3-9,13,26H2,1-2H3,(H,27,28)(H,29,30)/t21-/m0/s1.
What are the key properties of (3S)-3-amino-3-[5-[4-octyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid?
(3S)-3-amino-3-[5-[4-octyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid has a molecular weight of 425.50 g/mol, XLogP of 5.65, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-[5-[4-octyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid is sourced from PubChem (CID 58724988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).