(3S)-3-[3-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid

C24H27IN2O6 — CID 121333668

IUPAC(3S)-3-[3-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid
SMILESCC(C)(C)C(=O)c1cc(-c2noc([C@@H](CCCOCc3ccccc3)CC(=O)O)c2I)no1
InChIInChI=1S/C24H27IN2O6/c1-24(2,3)23(30)18-13-17(26-32-18)21-20(25)22(33-27-21)16(12-19(28)29)10-7-11-31-14-15-8-5-4-6-9-15/h4-6,8-9,13,16H,7,10-12,14H2,1-3H3,(H,28,29)/t16-/m0/s1
InChIKeyWDDDRJFBFNNBKP-INIZCTEOSA-N
MW566.39 g/mol
LogP5.72
Rot. Bonds11

About (3S)-3-[3-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid

(3S)-3-[3-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid (PubChem CID 121333668) has the molecular formula C24H27IN2O6 and a molecular weight of 566.39 g/mol. Its IUPAC name is (3S)-3-[3-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid
PubChem CID121333668
Molecular FormulaC24H27IN2O6
Molecular Weight566.39 g/mol
Exact Mass566.09
IUPAC Name(3S)-3-[3-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid
SMILESCC(C)(C)C(=O)c1cc(-c2noc([C@@H](CCCOCc3ccccc3)CC(=O)O)c2I)no1
InChIInChI=1S/C24H27IN2O6/c1-24(2,3)23(30)18-13-17(26-32-18)21-20(25)22(33-27-21)16(12-19(28)29)10-7-11-31-14-15-8-5-4-6-9-15/h4-6,8-9,13,16H,7,10-12,14H2,1-3H3,(H,28,29)/t16-/m0/s1
InChIKeyWDDDRJFBFNNBKP-INIZCTEOSA-N
XLogP5.72
TPSA115.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.39
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl (3S)-3-[3-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoate
CID 121340131
(3S)-3-(3-formyl-4-iodo-1,2-oxazol-5-yl)-6-phenylmethoxyhexanoic acid
CID 121333593
(3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-ethenyl-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoic acid
CID 121333575
3-[3-(hydroxymethyl)-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid
CID 121333698
(3S)-3-[3-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid
CID 121333684
tert-butyl (3S)-3-[5-(hydroxyiminomethyl)-4-iodo-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
CID 137216403
tert-butyl (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-ethenyl-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate;tert-butyl (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-(2-phenyl-1,3,2-dioxaborolan-4-yl)-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
CID 161002187
tert-butyl (3S)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoate
CID 131747746
5-O-benzyl 1-O-tert-butyl (3R)-3-[4-cyclopropyl-5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]pentanedioate
CID 121340151
tert-butyl (3S)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
CID 121340127
3-methyl-6-phenylmethoxyhexan-2-one
CID 15686946
4-cyclopropyl-3-[(3S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-phenylmethoxyhexan-3-yl]-1,2-oxazole-5-carboxylic acid
CID 121340170

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid?
The IUPAC name of (3S)-3-[3-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid (CID 121333668) is (3S)-3-[3-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid.
What is the SMILES notation for (3S)-3-[3-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid?
The canonical SMILES for (3S)-3-[3-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid is CC(C)(C)C(=O)c1cc(-c2noc([C@@H](CCCOCc3ccccc3)CC(=O)O)c2I)no1.
What is the InChIKey of (3S)-3-[3-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid?
The InChIKey is WDDDRJFBFNNBKP-INIZCTEOSA-N. The full InChI is InChI=1S/C24H27IN2O6/c1-24(2,3)23(30)18-13-17(26-32-18)21-20(25)22(33-27-21)16(12-19(28)29)10-7-11-31-14-15-8-5-4-6-9-15/h4-6,8-9,13,16H,7,10-12,14H2,1-3H3,(H,28,29)/t16-/m0/s1.
What are the key properties of (3S)-3-[3-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid?
(3S)-3-[3-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid has a molecular weight of 566.39 g/mol, XLogP of 5.72, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid is sourced from PubChem (CID 121333668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).