(2R)-3-[[4-(5-chloro-2-methylphenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid

C21H20ClN3O6 — CID 67972632

IUPAC(2R)-3-[[4-(5-chloro-2-methylphenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid
SMILESCc1ccc(Cl)cc1-c1ccc(CN(C[C@@H](O)C(=O)O)NC(=O)c2cc(=O)[nH]o2)cc1
InChIInChI=1S/C21H20ClN3O6/c1-12-2-7-15(22)8-16(12)14-5-3-13(4-6-14)10-25(11-17(26)21(29)30)23-20(28)18-9-19(27)24-31-18/h2-9,17,26H,10-11H2,1H3,(H,23,28)(H,24,27)(H,29,30)/t17-/m1/s1
InChIKeyVETBMBPMESBAKI-QGZVFWFLSA-N
MW445.86 g/mol
LogP2.19
Rot. Bonds8

About (2R)-3-[[4-(5-chloro-2-methylphenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid

(2R)-3-[[4-(5-chloro-2-methylphenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid (PubChem CID 67972632) has the molecular formula C21H20ClN3O6 and a molecular weight of 445.86 g/mol. Its IUPAC name is (2R)-3-[[4-(5-chloro-2-methylphenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-3-[[4-(5-chloro-2-methylphenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid
PubChem CID67972632
Molecular FormulaC21H20ClN3O6
Molecular Weight445.86 g/mol
Exact Mass445.10
IUPAC Name(2R)-3-[[4-(5-chloro-2-methylphenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid
SMILESCc1ccc(Cl)cc1-c1ccc(CN(C[C@@H](O)C(=O)O)NC(=O)c2cc(=O)[nH]o2)cc1
InChIInChI=1S/C21H20ClN3O6/c1-12-2-7-15(22)8-16(12)14-5-3-13(4-6-14)10-25(11-17(26)21(29)30)23-20(28)18-9-19(27)24-31-18/h2-9,17,26H,10-11H2,1H3,(H,23,28)(H,24,27)(H,29,30)/t17-/m1/s1
InChIKeyVETBMBPMESBAKI-QGZVFWFLSA-N
XLogP2.19
TPSA135.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.86
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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
3-[[4-(3-chloro-5-hydroxyphenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid
CID 67972577
ethyl (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate
CID 67972776
(2R)-3-[[4-(5-chloro-2-methylphenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoic acid
CID 67975355
(2R)-2-hydroxy-3-[[(3-oxo-1,2-oxazole-5-carbonyl)amino]-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]amino]propanoic acid
CID 67973006
(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
(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
(2S)-3-[2-[[4-(5-chloro-2-fluoro-3-methylphenyl)phenyl]methyl]-2-(3-oxo-1,2-oxazole-5-carbonyl)hydrazinyl]-2-hydroxypropanoic acid
CID 57378637
3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoic acid
CID 67972427
(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid
CID 67973214
(2R)-3-[[3-chloro-4-(4-chlorophenyl)phenyl]methyl-[(2-ethoxy-2-oxoacetyl)amino]amino]-2-hydroxypropanoic acid
CID 166638717

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-(5-chloro-2-methylphenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2R)-3-[[4-(5-chloro-2-methylphenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid (CID 67972632) is (2R)-3-[[4-(5-chloro-2-methylphenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2R)-3-[[4-(5-chloro-2-methylphenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2R)-3-[[4-(5-chloro-2-methylphenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid is Cc1ccc(Cl)cc1-c1ccc(CN(C[C@@H](O)C(=O)O)NC(=O)c2cc(=O)[nH]o2)cc1.
What is the InChIKey of (2R)-3-[[4-(5-chloro-2-methylphenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid?
The InChIKey is VETBMBPMESBAKI-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H20ClN3O6/c1-12-2-7-15(22)8-16(12)14-5-3-13(4-6-14)10-25(11-17(26)21(29)30)23-20(28)18-9-19(27)24-31-18/h2-9,17,26H,10-11H2,1H3,(H,23,28)(H,24,27)(H,29,30)/t17-/m1/s1.
What are the key properties of (2R)-3-[[4-(5-chloro-2-methylphenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid?
(2R)-3-[[4-(5-chloro-2-methylphenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid has a molecular weight of 445.86 g/mol, XLogP of 2.19, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[4-(5-chloro-2-methylphenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 67972632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).