(2S,3S)-N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methyl-2-[(4-phenylphenyl)methoxy]propanamide

C21H22N2O6 — CID 70693665

IUPAC(2S,3S)-N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methyl-2-[(4-phenylphenyl)methoxy]propanamide
SMILESC[C@@](OCc1ccc(-c2ccccc2)cc1)(C(=O)NO)[C@@H](O)c1cc(CO)on1
InChIInChI=1S/C21H22N2O6/c1-21(20(26)22-27,19(25)18-11-17(12-24)29-23-18)28-13-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-11,19,24-25,27H,12-13H2,1H3,(H,22,26)/t19-,21-/m0/s1
InChIKeyYGXYUZQIGNWLTH-FPOVZHCZSA-N
MW398.42 g/mol
LogP2.35
Rot. Bonds8

About (2S,3S)-N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methyl-2-[(4-phenylphenyl)methoxy]propanamide

(2S,3S)-N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methyl-2-[(4-phenylphenyl)methoxy]propanamide (PubChem CID 70693665) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is (2S,3S)-N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methyl-2-[(4-phenylphenyl)methoxy]propanamide.

Molecular Properties

Compound Name(2S,3S)-N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methyl-2-[(4-phenylphenyl)methoxy]propanamide
PubChem CID70693665
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name(2S,3S)-N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methyl-2-[(4-phenylphenyl)methoxy]propanamide
SMILESC[C@@](OCc1ccc(-c2ccccc2)cc1)(C(=O)NO)[C@@H](O)c1cc(CO)on1
InChIInChI=1S/C21H22N2O6/c1-21(20(26)22-27,19(25)18-11-17(12-24)29-23-18)28-13-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-11,19,24-25,27H,12-13H2,1H3,(H,22,26)/t19-,21-/m0/s1
InChIKeyYGXYUZQIGNWLTH-FPOVZHCZSA-N
XLogP2.35
TPSA125.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methyl-2-[(4-phenylphenyl)methoxy]propanamide?
The IUPAC name of (2S,3S)-N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methyl-2-[(4-phenylphenyl)methoxy]propanamide (CID 70693665) is (2S,3S)-N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methyl-2-[(4-phenylphenyl)methoxy]propanamide.
What is the SMILES notation for (2S,3S)-N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methyl-2-[(4-phenylphenyl)methoxy]propanamide?
The canonical SMILES for (2S,3S)-N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methyl-2-[(4-phenylphenyl)methoxy]propanamide is C[C@@](OCc1ccc(-c2ccccc2)cc1)(C(=O)NO)[C@@H](O)c1cc(CO)on1.
What is the InChIKey of (2S,3S)-N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methyl-2-[(4-phenylphenyl)methoxy]propanamide?
The InChIKey is YGXYUZQIGNWLTH-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-21(20(26)22-27,19(25)18-11-17(12-24)29-23-18)28-13-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-11,19,24-25,27H,12-13H2,1H3,(H,22,26)/t19-,21-/m0/s1.
What are the key properties of (2S,3S)-N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methyl-2-[(4-phenylphenyl)methoxy]propanamide?
(2S,3S)-N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methyl-2-[(4-phenylphenyl)methoxy]propanamide has a molecular weight of 398.42 g/mol, XLogP of 2.35, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methyl-2-[(4-phenylphenyl)methoxy]propanamide is sourced from PubChem (CID 70693665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).