(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid;[(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoyl]oxymethyl butanoate;chloromethyl butanoate

C62H57Cl3F4N6O14 — CID 158791934

About (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid;[(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoyl]oxymethyl butanoate;chloromethyl butanoate

(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid;[(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoyl]oxymethyl butanoate;chloromethyl butanoate (PubChem CID 158791934) has the molecular formula C62H57Cl3F4N6O14 and a molecular weight of 1292.52 g/mol. Its IUPAC name is (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid;[(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoyl]oxymethyl butanoate;chloromethyl butanoate.

Molecular Properties

• Compound Name: (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid;[(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoyl]oxymethyl butanoate;chloromethyl butanoate
• PubChem CID: 158791934
• Molecular Formula: C62H57Cl3F4N6O14
• Molecular Weight: 1292.52 g/mol
• Exact Mass: 1290.29
• IUPAC Name: (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid;[(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoyl]oxymethyl butanoate;chloromethyl butanoate
• SMILES: CCCC(=O)OCCl.CCCC(=O)OCOC(=O)[C@H](O)CN(Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cc(-c2ccccc2F)no1.O=C(NN(Cc1ccc(-c2cc(Cl)ccc2F)cc1)C[C@@H](O)C(=O)O)c1cc(-c2ccccc2F)no1
• InChI: InChI=1S/C31H28ClF2N3O7.C26H20ClF2N3O5.C5H9ClO2/c1-2-5-29(39)42-18-43-31(41)27(38)17-37(16-19-8-10-20(11-9-19)23-14-21(32)12-13-25(23)34)35-30(40)28-15-26(36-44-28)22-6-3-4-7-24(22)33;27-17-9-10-21(29)19(11-17)16-7-5-15(6-8-16)13-32(14-23(33)26(35)36)30-25(34)24-12-22(31-37-24)18-3-1-2-4-20(18)28;1-2-3-5(7)8-4-6/h3-4,6-15,27,38H,2,5,16-18H2,1H3,(H,35,40);1-12,23,33H,13-14H2,(H,30,34)(H,35,36);2-4H2,1H3/t27-;23-;/m11./s1
• InChIKey: ISJRKWDJRCZQMS-JGTLGVFUSA-N
• XLogP: 11.35
• TPSA: 273.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1292.52
LogP ≤ 5	11.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid;[(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoyl]oxymethyl butanoate;chloromethyl butanoate?

The IUPAC name of (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid;[(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoyl]oxymethyl butanoate;chloromethyl butanoate (CID 158791934) is (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid;[(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoyl]oxymethyl butanoate;chloromethyl butanoate.

What is the SMILES notation for (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid;[(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoyl]oxymethyl butanoate;chloromethyl butanoate?

The canonical SMILES for (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid;[(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoyl]oxymethyl butanoate;chloromethyl butanoate is CCCC(=O)OCCl.CCCC(=O)OCOC(=O)[C@H](O)CN(Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cc(-c2ccccc2F)no1.O=C(NN(Cc1ccc(-c2cc(Cl)ccc2F)cc1)C[C@@H](O)C(=O)O)c1cc(-c2ccccc2F)no1.

What is the InChIKey of (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid;[(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoyl]oxymethyl butanoate;chloromethyl butanoate?

The InChIKey is ISJRKWDJRCZQMS-JGTLGVFUSA-N. The full InChI is InChI=1S/C31H28ClF2N3O7.C26H20ClF2N3O5.C5H9ClO2/c1-2-5-29(39)42-18-43-31(41)27(38)17-37(16-19-8-10-20(11-9-19)23-14-21(32)12-13-25(23)34)35-30(40)28-15-26(36-44-28)22-6-3-4-7-24(22)33;27-17-9-10-21(29)19(11-17)16-7-5-15(6-8-16)13-32(14-23(33)26(35)36)30-25(34)24-12-22(31-37-24)18-3-1-2-4-20(18)28;1-2-3-5(7)8-4-6/h3-4,6-15,27,38H,2,5,16-18H2,1H3,(H,35,40);1-12,23,33H,13-14H2,(H,30,34)(H,35,36);2-4H2,1H3/t27-;23-;/m11./s1.

What are the key properties of (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid;[(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoyl]oxymethyl butanoate;chloromethyl butanoate?

(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid;[(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoyl]oxymethyl butanoate;chloromethyl butanoate has a molecular weight of 1292.52 g/mol, XLogP of 11.35, 25 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid;[(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoyl]oxymethyl butanoate;chloromethyl butanoate is sourced from PubChem (CID 158791934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).