(2R)-3-[[4-(2-chloro-5-fluorophenyl)phenyl]methyl-[(2-ethoxy-2-oxoacetyl)amino]amino]-2-hydroxypropanoic acid

C20H20ClFN2O6 — CID 166638716

IUPAC(2R)-3-[[4-(2-chloro-5-fluorophenyl)phenyl]methyl-[(2-ethoxy-2-oxoacetyl)amino]amino]-2-hydroxypropanoic acid
SMILESCCOC(=O)C(=O)NN(Cc1ccc(-c2cc(F)ccc2Cl)cc1)C[C@@H](O)C(=O)O
InChIInChI=1S/C20H20ClFN2O6/c1-2-30-20(29)18(26)23-24(11-17(25)19(27)28)10-12-3-5-13(6-4-12)15-9-14(22)7-8-16(15)21/h3-9,17,25H,2,10-11H2,1H3,(H,23,26)(H,27,28)/t17-/m1/s1
InChIKeyVMRLLMJGWDIIFT-QGZVFWFLSA-N
MW438.84 g/mol
LogP1.99
Rot. Bonds8

About (2R)-3-[[4-(2-chloro-5-fluorophenyl)phenyl]methyl-[(2-ethoxy-2-oxoacetyl)amino]amino]-2-hydroxypropanoic acid

(2R)-3-[[4-(2-chloro-5-fluorophenyl)phenyl]methyl-[(2-ethoxy-2-oxoacetyl)amino]amino]-2-hydroxypropanoic acid (PubChem CID 166638716) has the molecular formula C20H20ClFN2O6 and a molecular weight of 438.84 g/mol. Its IUPAC name is (2R)-3-[[4-(2-chloro-5-fluorophenyl)phenyl]methyl-[(2-ethoxy-2-oxoacetyl)amino]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-3-[[4-(2-chloro-5-fluorophenyl)phenyl]methyl-[(2-ethoxy-2-oxoacetyl)amino]amino]-2-hydroxypropanoic acid
PubChem CID166638716
Molecular FormulaC20H20ClFN2O6
Molecular Weight438.84 g/mol
Exact Mass438.10
IUPAC Name(2R)-3-[[4-(2-chloro-5-fluorophenyl)phenyl]methyl-[(2-ethoxy-2-oxoacetyl)amino]amino]-2-hydroxypropanoic acid
SMILESCCOC(=O)C(=O)NN(Cc1ccc(-c2cc(F)ccc2Cl)cc1)C[C@@H](O)C(=O)O
InChIInChI=1S/C20H20ClFN2O6/c1-2-30-20(29)18(26)23-24(11-17(25)19(27)28)10-12-3-5-13(6-4-12)15-9-14(22)7-8-16(15)21/h3-9,17,25H,2,10-11H2,1H3,(H,23,26)(H,27,28)/t17-/m1/s1
InChIKeyVMRLLMJGWDIIFT-QGZVFWFLSA-N
XLogP1.99
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.84
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-[[3-chloro-4-(4-chlorophenyl)phenyl]methyl-[(2-ethoxy-2-oxoacetyl)amino]amino]-2-hydroxypropanoic acid
CID 166638717
(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]amino]-2-hydroxypropanoic acid;[(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]amino]-2-hydroxypropanoyl]oxymethyl butanoate
CID 157233627
(2S)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(2,5-difluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid
CID 142768209
ethyl (2R)-3-[[(7-chloro-2H-benzotriazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate
CID 72948620
3-[[4-(3-chlorophenyl)phenyl]methyl-(oxaloamino)amino]-2-hydroxypropanoic acid
CID 123594929
(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
propan-2-yl (2R)-3-[[4-(2,5-dichlorophenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoate
CID 67972807
3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoic acid
CID 67972427
(2R)-3-[[4-(5-chloro-2-methylphenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid
CID 67972632
(2R)-3-[[4-(5-chloro-2-methylphenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoic acid
CID 67975355
heptyl 3-[[4-(2,5-dichlorophenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoate
CID 67972980
(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid
CID 67973214

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-(2-chloro-5-fluorophenyl)phenyl]methyl-[(2-ethoxy-2-oxoacetyl)amino]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2R)-3-[[4-(2-chloro-5-fluorophenyl)phenyl]methyl-[(2-ethoxy-2-oxoacetyl)amino]amino]-2-hydroxypropanoic acid (CID 166638716) is (2R)-3-[[4-(2-chloro-5-fluorophenyl)phenyl]methyl-[(2-ethoxy-2-oxoacetyl)amino]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2R)-3-[[4-(2-chloro-5-fluorophenyl)phenyl]methyl-[(2-ethoxy-2-oxoacetyl)amino]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2R)-3-[[4-(2-chloro-5-fluorophenyl)phenyl]methyl-[(2-ethoxy-2-oxoacetyl)amino]amino]-2-hydroxypropanoic acid is CCOC(=O)C(=O)NN(Cc1ccc(-c2cc(F)ccc2Cl)cc1)C[C@@H](O)C(=O)O.
What is the InChIKey of (2R)-3-[[4-(2-chloro-5-fluorophenyl)phenyl]methyl-[(2-ethoxy-2-oxoacetyl)amino]amino]-2-hydroxypropanoic acid?
The InChIKey is VMRLLMJGWDIIFT-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H20ClFN2O6/c1-2-30-20(29)18(26)23-24(11-17(25)19(27)28)10-12-3-5-13(6-4-12)15-9-14(22)7-8-16(15)21/h3-9,17,25H,2,10-11H2,1H3,(H,23,26)(H,27,28)/t17-/m1/s1.
What are the key properties of (2R)-3-[[4-(2-chloro-5-fluorophenyl)phenyl]methyl-[(2-ethoxy-2-oxoacetyl)amino]amino]-2-hydroxypropanoic acid?
(2R)-3-[[4-(2-chloro-5-fluorophenyl)phenyl]methyl-[(2-ethoxy-2-oxoacetyl)amino]amino]-2-hydroxypropanoic acid has a molecular weight of 438.84 g/mol, XLogP of 1.99, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[4-(2-chloro-5-fluorophenyl)phenyl]methyl-[(2-ethoxy-2-oxoacetyl)amino]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 166638716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).