3-(oxetan-3-yl)propyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate

C22H25NO5 — CID 11794358

IUPAC3-(oxetan-3-yl)propyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
SMILESO=C(N[C@@H](c1ccccc1)[C@@H](O)C(=O)OCCCC1COC1)c1ccccc1
InChIInChI=1S/C22H25NO5/c24-20(22(26)28-13-7-8-16-14-27-15-16)19(17-9-3-1-4-10-17)23-21(25)18-11-5-2-6-12-18/h1-6,9-12,16,19-20,24H,7-8,13-15H2,(H,23,25)/t19-,20+/m0/s1
InChIKeyVNBMGIOEODJGQH-VQTJNVASSA-N
MW383.44 g/mol
LogP2.49
Rot. Bonds9

About 3-(oxetan-3-yl)propyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate

3-(oxetan-3-yl)propyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate (PubChem CID 11794358) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is 3-(oxetan-3-yl)propyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Name3-(oxetan-3-yl)propyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
PubChem CID11794358
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name3-(oxetan-3-yl)propyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
SMILESO=C(N[C@@H](c1ccccc1)[C@@H](O)C(=O)OCCCC1COC1)c1ccccc1
InChIInChI=1S/C22H25NO5/c24-20(22(26)28-13-7-8-16-14-27-15-16)19(17-9-3-1-4-10-17)23-21(25)18-11-5-2-6-12-18/h1-6,9-12,16,19-20,24H,7-8,13-15H2,(H,23,25)/t19-,20+/m0/s1
InChIKeyVNBMGIOEODJGQH-VQTJNVASSA-N
XLogP2.49
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(oxetan-3-yl)ethyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
CID 10666775
benzyl (2R)-3-benzamido-2-hydroxy-3-phenylpropanoate
CID 102178448
ethyl (2S,3S)-3-benzamido-2-hydroxy-3-(4-methylphenyl)propanoate
CID 163362380
ethyl 2-hydroxy-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 175230442
3-benzamido-2-hydroxy-3-phenylpropanoic acid;hydrochloride
CID 175045736
3-[(7-chloroquinolin-4-yl)amino]propyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
CID 71764581
ethyl (2S,3S)-3-[(4-tert-butylbenzoyl)amino]-2-hydroxy-3-phenylpropanoate
CID 163362379
ethyl (2S,3S)-3-benzamido-3-(4-fluorophenyl)-2-hydroxypropanoate
CID 163362371
(2S,3R)-3-benzamido-2-hydroxy-3-phenylpropanethioic S-acid
CID 18660976
N-(2-hydroxy-3-oxo-1-phenylbutyl)benzamide
CID 71218694
N-(2,3-dihydroxy-1-phenylpropyl)benzamide
CID 14650575
N-[(1S,2R)-2-hydroxy-1-phenylpropyl]benzamide
CID 6934600

Frequently Asked Questions

What is the IUPAC name of 3-(oxetan-3-yl)propyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?
The IUPAC name of 3-(oxetan-3-yl)propyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate (CID 11794358) is 3-(oxetan-3-yl)propyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate.
What is the SMILES notation for 3-(oxetan-3-yl)propyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?
The canonical SMILES for 3-(oxetan-3-yl)propyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate is O=C(N[C@@H](c1ccccc1)[C@@H](O)C(=O)OCCCC1COC1)c1ccccc1.
What is the InChIKey of 3-(oxetan-3-yl)propyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?
The InChIKey is VNBMGIOEODJGQH-VQTJNVASSA-N. The full InChI is InChI=1S/C22H25NO5/c24-20(22(26)28-13-7-8-16-14-27-15-16)19(17-9-3-1-4-10-17)23-21(25)18-11-5-2-6-12-18/h1-6,9-12,16,19-20,24H,7-8,13-15H2,(H,23,25)/t19-,20+/m0/s1.
What are the key properties of 3-(oxetan-3-yl)propyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?
3-(oxetan-3-yl)propyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate has a molecular weight of 383.44 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxetan-3-yl)propyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 11794358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).