6-[2-[dideuterio-[[4-[2-(oxetan-3-yl)ethynyl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid

C28H33NO5 — CID 121270611

IUPAC6-[2-[dideuterio-[[4-[2-(oxetan-3-yl)ethynyl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
SMILES[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(C#CC2COC2)cc1)C(C)C
InChIInChI=1S/C28H33NO5/c1-21(2)29(28(32)24-15-13-22(14-16-24)11-12-23-19-33-20-23)18-25-8-5-6-9-26(25)34-17-7-3-4-10-27(30)31/h5-6,8-9,13-16,21,23H,3-4,7,10,17-20H2,1-2H3,(H,30,31)/i18D2
InChIKeyROZIYUWXQSXUAG-CPLZMPMBSA-N
MW465.59 g/mol
LogP4.76
Rot. Bonds11

About 6-[2-[dideuterio-[[4-[2-(oxetan-3-yl)ethynyl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid

6-[2-[dideuterio-[[4-[2-(oxetan-3-yl)ethynyl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid (PubChem CID 121270611) has the molecular formula C28H33NO5 and a molecular weight of 465.59 g/mol. Its IUPAC name is 6-[2-[dideuterio-[[4-[2-(oxetan-3-yl)ethynyl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[dideuterio-[[4-[2-(oxetan-3-yl)ethynyl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
PubChem CID121270611
Molecular FormulaC28H33NO5
Molecular Weight465.59 g/mol
Exact Mass465.25
IUPAC Name6-[2-[dideuterio-[[4-[2-(oxetan-3-yl)ethynyl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
SMILES[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(C#CC2COC2)cc1)C(C)C
InChIInChI=1S/C28H33NO5/c1-21(2)29(28(32)24-15-13-22(14-16-24)11-12-23-19-33-20-23)18-25-8-5-6-9-26(25)34-17-7-3-4-10-27(30)31/h5-6,8-9,13-16,21,23H,3-4,7,10,17-20H2,1-2H3,(H,30,31)/i18D2
InChIKeyROZIYUWXQSXUAG-CPLZMPMBSA-N
XLogP4.76
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[2-[dideuterio-[[4-[2-(oxetan-3-yl)ethynyl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid with MolForge

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Related Compounds

6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270928
6-[2-[[[4-[2-(oxetan-3-yl)ethynyl]benzoyl]amino]methyl]phenoxy]hexanoic acid
CID 123930894
6-[2-[[4-(2-cyclopropylethynyl)-N-propan-2-ylanilino]-deuteriomethyl]phenoxy]hexanoic acid
CID 121270482
6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid
CID 121270511
6-[2-[deuterio-[[4-(1-methoxycyclopropyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-[2-(1-methylazetidin-3-yl)ethynyl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[propan-2-yl-[4-(3,3,3-trifluoroprop-1-ynyl)benzoyl]amino]methyl]phenoxy]hexanoic acid
CID 157071922
CID 145061050
CID 145061050
6-[2-[[(4-methoxybenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 86282642
6-[2-[deuterio-[propan-2-yl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 121270207
6-[2-[dideuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]-4-methylphenoxy]hexanoic acid
CID 121270723
6-[2-[dideuterio-[[2-(furan-2-yl)-1,3-thiazole-5-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270670
6-[4-bromo-2-[dideuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270399
6-[2-[dideuterio-[[2-fluoro-4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270541

Frequently Asked Questions

What is the IUPAC name of 6-[2-[dideuterio-[[4-[2-(oxetan-3-yl)ethynyl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[dideuterio-[[4-[2-(oxetan-3-yl)ethynyl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid (CID 121270611) is 6-[2-[dideuterio-[[4-[2-(oxetan-3-yl)ethynyl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[dideuterio-[[4-[2-(oxetan-3-yl)ethynyl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[dideuterio-[[4-[2-(oxetan-3-yl)ethynyl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid is [2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(C#CC2COC2)cc1)C(C)C.
What is the InChIKey of 6-[2-[dideuterio-[[4-[2-(oxetan-3-yl)ethynyl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
The InChIKey is ROZIYUWXQSXUAG-CPLZMPMBSA-N. The full InChI is InChI=1S/C28H33NO5/c1-21(2)29(28(32)24-15-13-22(14-16-24)11-12-23-19-33-20-23)18-25-8-5-6-9-26(25)34-17-7-3-4-10-27(30)31/h5-6,8-9,13-16,21,23H,3-4,7,10,17-20H2,1-2H3,(H,30,31)/i18D2.
What are the key properties of 6-[2-[dideuterio-[[4-[2-(oxetan-3-yl)ethynyl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
6-[2-[dideuterio-[[4-[2-(oxetan-3-yl)ethynyl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid has a molecular weight of 465.59 g/mol, XLogP of 4.76, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[dideuterio-[[4-[2-(oxetan-3-yl)ethynyl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 121270611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).