propan-2-yl 3-[[4-(3-chlorophenyl)-2-fluorophenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate

C23H23ClFN3O6 — CID 67972331

IUPACpropan-2-yl 3-[[4-(3-chlorophenyl)-2-fluorophenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate
SMILESCC(C)OC(=O)C(O)CN(Cc1ccc(-c2cccc(Cl)c2)cc1F)NC(=O)c1cc(=O)[nH]o1
InChIInChI=1S/C23H23ClFN3O6/c1-13(2)33-23(32)19(29)12-28(26-22(31)20-10-21(30)27-34-20)11-16-7-6-15(9-18(16)25)14-4-3-5-17(24)8-14/h3-10,13,19,29H,11-12H2,1-2H3,(H,26,31)(H,27,30)
InChIKeyWRHWFTJTQFGIEE-UHFFFAOYSA-N
MW491.90 g/mol
LogP2.89
Rot. Bonds9

About propan-2-yl 3-[[4-(3-chlorophenyl)-2-fluorophenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate

propan-2-yl 3-[[4-(3-chlorophenyl)-2-fluorophenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate (PubChem CID 67972331) has the molecular formula C23H23ClFN3O6 and a molecular weight of 491.90 g/mol. Its IUPAC name is propan-2-yl 3-[[4-(3-chlorophenyl)-2-fluorophenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[4-(3-chlorophenyl)-2-fluorophenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate
PubChem CID67972331
Molecular FormulaC23H23ClFN3O6
Molecular Weight491.90 g/mol
Exact Mass491.13
IUPAC Namepropan-2-yl 3-[[4-(3-chlorophenyl)-2-fluorophenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate
SMILESCC(C)OC(=O)C(O)CN(Cc1ccc(-c2cccc(Cl)c2)cc1F)NC(=O)c1cc(=O)[nH]o1
InChIInChI=1S/C23H23ClFN3O6/c1-13(2)33-23(32)19(29)12-28(26-22(31)20-10-21(30)27-34-20)11-16-7-6-15(9-18(16)25)14-4-3-5-17(24)8-14/h3-10,13,19,29H,11-12H2,1-2H3,(H,26,31)(H,27,30)
InChIKeyWRHWFTJTQFGIEE-UHFFFAOYSA-N
XLogP2.89
TPSA124.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.90
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,6-diaminohexanoic acid;propan-2-yl (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate
CID 71744724
ethyl (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate
CID 67972776
(2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid
CID 67972808
(2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid;2,2,3,3,3-pentafluoropropyl (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate
CID 157341118
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate
CID 77441461
(2R)-3-[[4-(5-chloro-2-methylphenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid
CID 67972632
(2R)-2-hydroxy-3-[[(3-oxo-1,2-oxazole-5-carbonyl)amino]-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]amino]propanoic acid
CID 67973006
3-[[4-(3-chloro-5-hydroxyphenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid
CID 67972577
propan-2-yl (2S)-3-[amino-[[4-(3-chlorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate
CID 67972624
ethyl (3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]butanoate;ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(3-oxo-1,2-oxazole-5-carbonyl)amino]butanoate
CID 159012524
(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoic acid;propan-2-ol;propan-2-yl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoate
CID 158674757
N'-[[4-(3-chlorophenyl)phenyl]methyl]-3-oxo-1,2-oxazole-5-carbohydrazide
CID 141386136

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[4-(3-chlorophenyl)-2-fluorophenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate?
The IUPAC name of propan-2-yl 3-[[4-(3-chlorophenyl)-2-fluorophenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate (CID 67972331) is propan-2-yl 3-[[4-(3-chlorophenyl)-2-fluorophenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate.
What is the SMILES notation for propan-2-yl 3-[[4-(3-chlorophenyl)-2-fluorophenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate?
The canonical SMILES for propan-2-yl 3-[[4-(3-chlorophenyl)-2-fluorophenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate is CC(C)OC(=O)C(O)CN(Cc1ccc(-c2cccc(Cl)c2)cc1F)NC(=O)c1cc(=O)[nH]o1.
What is the InChIKey of propan-2-yl 3-[[4-(3-chlorophenyl)-2-fluorophenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate?
The InChIKey is WRHWFTJTQFGIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3O6/c1-13(2)33-23(32)19(29)12-28(26-22(31)20-10-21(30)27-34-20)11-16-7-6-15(9-18(16)25)14-4-3-5-17(24)8-14/h3-10,13,19,29H,11-12H2,1-2H3,(H,26,31)(H,27,30).
What are the key properties of propan-2-yl 3-[[4-(3-chlorophenyl)-2-fluorophenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate?
propan-2-yl 3-[[4-(3-chlorophenyl)-2-fluorophenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate has a molecular weight of 491.90 g/mol, XLogP of 2.89, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[4-(3-chlorophenyl)-2-fluorophenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate is sourced from PubChem (CID 67972331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).