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

C22H21ClFN3O5 — CID 67972790

IUPAC(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid
SMILESCCc1cc(C(=O)NN(Cc2ccc(-c3cc(Cl)ccc3F)cc2)C[C@@H](O)C(=O)O)on1
InChIInChI=1S/C22H21ClFN3O5/c1-2-16-10-20(32-26-16)21(29)25-27(12-19(28)22(30)31)11-13-3-5-14(6-4-13)17-9-15(23)7-8-18(17)24/h3-10,19,28H,2,11-12H2,1H3,(H,25,29)(H,30,31)/t19-/m1/s1
InChIKeyMRGVMAGCCMDXLT-LJQANCHMSA-N
MW461.88 g/mol
LogP3.29
Rot. Bonds9

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

(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid (PubChem CID 67972790) has the molecular formula C22H21ClFN3O5 and a molecular weight of 461.88 g/mol. Its IUPAC name is (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid
PubChem CID67972790
Molecular FormulaC22H21ClFN3O5
Molecular Weight461.88 g/mol
Exact Mass461.12
IUPAC Name(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid
SMILESCCc1cc(C(=O)NN(Cc2ccc(-c3cc(Cl)ccc3F)cc2)C[C@@H](O)C(=O)O)on1
InChIInChI=1S/C22H21ClFN3O5/c1-2-16-10-20(32-26-16)21(29)25-27(12-19(28)22(30)31)11-13-3-5-14(6-4-13)17-9-15(23)7-8-18(17)24/h3-10,19,28H,2,11-12H2,1H3,(H,25,29)(H,30,31)/t19-/m1/s1
InChIKeyMRGVMAGCCMDXLT-LJQANCHMSA-N
XLogP3.29
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.88
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid (CID 67972790) is (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid is CCc1cc(C(=O)NN(Cc2ccc(-c3cc(Cl)ccc3F)cc2)C[C@@H](O)C(=O)O)on1.
What is the InChIKey of (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid?
The InChIKey is MRGVMAGCCMDXLT-LJQANCHMSA-N. The full InChI is InChI=1S/C22H21ClFN3O5/c1-2-16-10-20(32-26-16)21(29)25-27(12-19(28)22(30)31)11-13-3-5-14(6-4-13)17-9-15(23)7-8-18(17)24/h3-10,19,28H,2,11-12H2,1H3,(H,25,29)(H,30,31)/t19-/m1/s1.
What are the key properties of (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid?
(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid has a molecular weight of 461.88 g/mol, XLogP of 3.29, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 67972790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).