2-amino-2-[[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol

C21H24N4O5 — CID 150045929

IUPAC2-amino-2-[[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol
SMILESC[C@H](O)c1nccn1Cc1cc(C#Cc2ccc(OCC(N)(CO)CO)cc2)on1
InChIInChI=1S/C21H24N4O5/c1-15(28)20-23-8-9-25(20)11-17-10-19(30-24-17)7-4-16-2-5-18(6-3-16)29-14-21(22,12-26)13-27/h2-3,5-6,8-10,15,26-28H,11-14,22H2,1H3/t15-/m0/s1
InChIKeyDKGUWMFQYQOPSO-HNNXBMFYSA-N
MW412.45 g/mol
LogP0.43
Rot. Bonds8

About 2-amino-2-[[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol

2-amino-2-[[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol (PubChem CID 150045929) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is 2-amino-2-[[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol
PubChem CID150045929
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Name2-amino-2-[[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol
SMILESC[C@H](O)c1nccn1Cc1cc(C#Cc2ccc(OCC(N)(CO)CO)cc2)on1
InChIInChI=1S/C21H24N4O5/c1-15(28)20-23-8-9-25(20)11-17-10-19(30-24-17)7-4-16-2-5-18(6-3-16)29-14-21(22,12-26)13-27/h2-3,5-6,8-10,15,26-28H,11-14,22H2,1H3/t15-/m0/s1
InChIKeyDKGUWMFQYQOPSO-HNNXBMFYSA-N
XLogP0.43
TPSA139.79 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-amino-2-[[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol (CID 150045929) is 2-amino-2-[[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol is C[C@H](O)c1nccn1Cc1cc(C#Cc2ccc(OCC(N)(CO)CO)cc2)on1.
What is the InChIKey of 2-amino-2-[[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol?
The InChIKey is DKGUWMFQYQOPSO-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-15(28)20-23-8-9-25(20)11-17-10-19(30-24-17)7-4-16-2-5-18(6-3-16)29-14-21(22,12-26)13-27/h2-3,5-6,8-10,15,26-28H,11-14,22H2,1H3/t15-/m0/s1.
What are the key properties of 2-amino-2-[[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol?
2-amino-2-[[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol has a molecular weight of 412.45 g/mol, XLogP of 0.43, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol is sourced from PubChem (CID 150045929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).