methyl 2-[4-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-ynylamino]acetate

C22H24N4O4 — CID 171521489

IUPACmethyl 2-[4-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-ynylamino]acetate
SMILESCOC(=O)CNCCC#Cc1ccc(-c2cc(Cn3ccnc3[C@H](C)O)no2)cc1
InChIInChI=1S/C22H24N4O4/c1-16(27)22-24-11-12-26(22)15-19-13-20(30-25-19)18-8-6-17(7-9-18)5-3-4-10-23-14-21(28)29-2/h6-9,11-13,16,23,27H,4,10,14-15H2,1-2H3/t16-/m0/s1
InChIKeyMRENKOGUENUKDH-INIZCTEOSA-N
MW408.46 g/mol
LogP2.14
Rot. Bonds8

About methyl 2-[4-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-ynylamino]acetate

methyl 2-[4-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-ynylamino]acetate (PubChem CID 171521489) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is methyl 2-[4-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-ynylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-ynylamino]acetate
PubChem CID171521489
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Namemethyl 2-[4-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-ynylamino]acetate
SMILESCOC(=O)CNCCC#Cc1ccc(-c2cc(Cn3ccnc3[C@H](C)O)no2)cc1
InChIInChI=1S/C22H24N4O4/c1-16(27)22-24-11-12-26(22)15-19-13-20(30-25-19)18-8-6-17(7-9-18)5-3-4-10-23-14-21(28)29-2/h6-9,11-13,16,23,27H,4,10,14-15H2,1-2H3/t16-/m0/s1
InChIKeyMRENKOGUENUKDH-INIZCTEOSA-N
XLogP2.14
TPSA102.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-ynylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-ynoic acid
CID 171521370
(1S)-1-[1-[[5-[4-(5-morpholin-4-ylpent-1-ynyl)phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 171521388
(1S)-1-[1-[[5-[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 167451717
(1S)-1-[1-[[5-[4-(3,3-dimethylbut-1-ynyl)phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 151682618
1-[1-[[5-[4-[2-(4-methylsulfonylphenyl)ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 174239420
(1S)-1-[1-[[5-[4-[2-(6-methyl-3-pyridinyl)ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 174239487
[5-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl] acetate
CID 175576398
1-[3-[2-[4-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]azetidin-1-yl]ethanone
CID 166757518
2-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclohexyl]amino]acetic acid
CID 171488249
1-[1-[[5-[4-[2-[(1R,2R)-2-(methoxymethyl)cyclopropyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 166757148
(1S)-1-[1-[[5-[4-[2-(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 166762259
1-[1-[[5-[4-[2-(3-methyloxetan-3-yl)ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 166757089

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-ynylamino]acetate?
The IUPAC name of methyl 2-[4-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-ynylamino]acetate (CID 171521489) is methyl 2-[4-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-ynylamino]acetate.
What is the SMILES notation for methyl 2-[4-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-ynylamino]acetate?
The canonical SMILES for methyl 2-[4-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-ynylamino]acetate is COC(=O)CNCCC#Cc1ccc(-c2cc(Cn3ccnc3[C@H](C)O)no2)cc1.
What is the InChIKey of methyl 2-[4-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-ynylamino]acetate?
The InChIKey is MRENKOGUENUKDH-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-16(27)22-24-11-12-26(22)15-19-13-20(30-25-19)18-8-6-17(7-9-18)5-3-4-10-23-14-21(28)29-2/h6-9,11-13,16,23,27H,4,10,14-15H2,1-2H3/t16-/m0/s1.
What are the key properties of methyl 2-[4-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-ynylamino]acetate?
methyl 2-[4-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-ynylamino]acetate has a molecular weight of 408.46 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-ynylamino]acetate is sourced from PubChem (CID 171521489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).