ethyl (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate

C22H22ClN3O6 — CID 67972776

IUPACethyl (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate
SMILESCCOC(=O)[C@H](O)CN(Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1cc(=O)[nH]o1
InChIInChI=1S/C22H22ClN3O6/c1-2-31-22(30)18(27)13-26(24-21(29)19-11-20(28)25-32-19)12-14-6-8-15(9-7-14)16-4-3-5-17(23)10-16/h3-11,18,27H,2,12-13H2,1H3,(H,24,29)(H,25,28)/t18-/m1/s1
InChIKeyTWKUWPOELBMBDV-GOSISDBHSA-N
MW459.89 g/mol
LogP2.36
Rot. Bonds9

About ethyl (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate

ethyl (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate (PubChem CID 67972776) has the molecular formula C22H22ClN3O6 and a molecular weight of 459.89 g/mol. Its IUPAC name is ethyl (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate
PubChem CID67972776
Molecular FormulaC22H22ClN3O6
Molecular Weight459.89 g/mol
Exact Mass459.12
IUPAC Nameethyl (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate
SMILESCCOC(=O)[C@H](O)CN(Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1cc(=O)[nH]o1
InChIInChI=1S/C22H22ClN3O6/c1-2-31-22(30)18(27)13-26(24-21(29)19-11-20(28)25-32-19)12-14-6-8-15(9-7-14)16-4-3-5-17(23)10-16/h3-11,18,27H,2,12-13H2,1H3,(H,24,29)(H,25,28)/t18-/m1/s1
InChIKeyTWKUWPOELBMBDV-GOSISDBHSA-N
XLogP2.36
TPSA124.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.89
LogP ≤ 52.36
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

(2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid
CID 67972808
(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-(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
(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
propan-2-yl 3-[[4-(3-chlorophenyl)-2-fluorophenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate
CID 67972331
3-[[4-(3-chloro-5-hydroxyphenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid
CID 67972577
(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
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
3-[[4-(3-chlorophenyl)phenyl]methyl-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid
CID 67973235
N'-[[4-(3-chlorophenyl)phenyl]methyl]-3-oxo-1,2-oxazole-5-carbohydrazide
CID 141386136
3-[[4-(3-chlorophenyl)phenyl]methyl-(oxaloamino)amino]-2-hydroxypropanoic acid
CID 123594929

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate?
The IUPAC name of ethyl (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate (CID 67972776) is ethyl (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate.
What is the SMILES notation for ethyl (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate?
The canonical SMILES for ethyl (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate is CCOC(=O)[C@H](O)CN(Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1cc(=O)[nH]o1.
What is the InChIKey of ethyl (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate?
The InChIKey is TWKUWPOELBMBDV-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22ClN3O6/c1-2-31-22(30)18(27)13-26(24-21(29)19-11-20(28)25-32-19)12-14-6-8-15(9-7-14)16-4-3-5-17(23)10-16/h3-11,18,27H,2,12-13H2,1H3,(H,24,29)(H,25,28)/t18-/m1/s1.
What are the key properties of ethyl (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate?
ethyl (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate has a molecular weight of 459.89 g/mol, XLogP of 2.36, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate is sourced from PubChem (CID 67972776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).