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

C20H20N2O4S — CID 45255464

IUPAC(2S,3S)-N,3-dihydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]-3-(1,3-thiazol-5-yl)propanamide
SMILESC[C@@](OCc1ccc(-c2ccccc2)cc1)(C(=O)NO)[C@H](O)c1cncs1
InChIInChI=1S/C20H20N2O4S/c1-20(19(24)22-25,18(23)17-11-21-13-27-17)26-12-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-11,13,18,23,25H,12H2,1H3,(H,22,24)/t18-,20+/m1/s1
InChIKeyPXRWAXKWXVIQQZ-QUCCMNQESA-N
MW384.46 g/mol
LogP3.32
Rot. Bonds7

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

(2S,3S)-N,3-dihydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]-3-(1,3-thiazol-5-yl)propanamide (PubChem CID 45255464) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is (2S,3S)-N,3-dihydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]-3-(1,3-thiazol-5-yl)propanamide.

Molecular Properties

Compound Name(2S,3S)-N,3-dihydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]-3-(1,3-thiazol-5-yl)propanamide
PubChem CID45255464
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name(2S,3S)-N,3-dihydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]-3-(1,3-thiazol-5-yl)propanamide
SMILESC[C@@](OCc1ccc(-c2ccccc2)cc1)(C(=O)NO)[C@H](O)c1cncs1
InChIInChI=1S/C20H20N2O4S/c1-20(19(24)22-25,18(23)17-11-21-13-27-17)26-12-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-11,13,18,23,25H,12H2,1H3,(H,22,24)/t18-,20+/m1/s1
InChIKeyPXRWAXKWXVIQQZ-QUCCMNQESA-N
XLogP3.32
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

(2R,3S)-N,3-dihydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]-3-pyridin-2-ylpropanamide
CID 70689469
(2S,3S)-N,3-dihydroxy-2-methyl-3-(1,2-oxazol-3-yl)-2-[(4-phenylphenyl)methoxy]propanamide
CID 70687412
(2S,3R)-N,3-dihydroxy-3-imidazo[1,2-a]pyridin-2-yl-2-methyl-2-[(4-phenylphenyl)methoxy]propanamide
CID 45255663
(2S,3S)-N,3-dihydroxy-3-imidazo[1,2-a]pyridin-2-yl-2-methyl-2-[(4-phenylphenyl)methoxy]propanamide
CID 87355570
(2S,3R)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-N,3-dihydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 45256040
(2S,3S)-3-(2,5-dimethyl-1,3-oxazolidin-4-yl)-N,3-dihydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]propanamide
CID 87355562
(2S,3R)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methylpropanamide
CID 45255855
(3S,4S)-1,4-dihydroxy-3-methyl-4-phenyl-3-[(4-phenylphenyl)methoxy]butan-2-one
CID 58354450
N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methyl-2-[[4-(5-methyl-2-pyridinyl)phenyl]methoxy]propanamide
CID 140640963
(3S,4S)-1,4-dihydroxy-3-methyl-4-(5-phenyl-1,2-oxazol-3-yl)-3-[(4-phenylphenyl)methoxy]butan-2-one
CID 58354431
N-hydroxy-2-methyl-N'-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-[(4-phenylphenyl)methoxy]propanediamide
CID 58354349
tris[[3-[(1S,2S)-1-hydroxy-2-methyl-3-nitroso-3-oxo-2-[(4-phenylphenyl)methoxy]propyl]-1,2-oxazol-5-yl]methyl] phosphate
CID 90120498

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N,3-dihydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]-3-(1,3-thiazol-5-yl)propanamide?
The IUPAC name of (2S,3S)-N,3-dihydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]-3-(1,3-thiazol-5-yl)propanamide (CID 45255464) is (2S,3S)-N,3-dihydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]-3-(1,3-thiazol-5-yl)propanamide.
What is the SMILES notation for (2S,3S)-N,3-dihydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]-3-(1,3-thiazol-5-yl)propanamide?
The canonical SMILES for (2S,3S)-N,3-dihydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]-3-(1,3-thiazol-5-yl)propanamide is C[C@@](OCc1ccc(-c2ccccc2)cc1)(C(=O)NO)[C@H](O)c1cncs1.
What is the InChIKey of (2S,3S)-N,3-dihydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]-3-(1,3-thiazol-5-yl)propanamide?
The InChIKey is PXRWAXKWXVIQQZ-QUCCMNQESA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-20(19(24)22-25,18(23)17-11-21-13-27-17)26-12-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-11,13,18,23,25H,12H2,1H3,(H,22,24)/t18-,20+/m1/s1.
What are the key properties of (2S,3S)-N,3-dihydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]-3-(1,3-thiazol-5-yl)propanamide?
(2S,3S)-N,3-dihydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]-3-(1,3-thiazol-5-yl)propanamide has a molecular weight of 384.46 g/mol, XLogP of 3.32, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N,3-dihydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]-3-(1,3-thiazol-5-yl)propanamide is sourced from PubChem (CID 45255464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).