(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

C49H56Cl2F2N4O14 — CID 157233627

About (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

(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 (PubChem CID 157233627) has the molecular formula C49H56Cl2F2N4O14 and a molecular weight of 1033.90 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 157233627
• Molecular Formula: C49H56Cl2F2N4O14
• Molecular Weight: 1033.90 g/mol
• Exact Mass: 1032.31
• IUPAC Name: (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
• SMILES: CC(C)(C)OC(=O)C(=O)NN(Cc1ccc(-c2cc(Cl)ccc2F)cc1)C[C@@H](O)C(=O)O.CCCC(=O)OCOC(=O)[C@H](O)CN(Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H32ClFN2O8.C22H24ClFN2O6/c1-5-6-23(33)37-16-38-25(35)22(32)15-31(30-24(34)26(36)39-27(2,3)4)14-17-7-9-18(10-8-17)20-13-19(28)11-12-21(20)29;1-22(2,3)32-21(31)19(28)25-26(12-18(27)20(29)30)11-13-4-6-14(7-5-13)16-10-15(23)8-9-17(16)24/h7-13,22,32H,5-6,14-16H2,1-4H3,(H,30,34);4-10,18,27H,11-12H2,1-3H3,(H,25,28)(H,29,30)/t22-;18-/m11/s1
• InChIKey: AUJQGDQCRQFDGP-RGEUAYLLSA-N
• XLogP: 6.29
• TPSA: 247.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.90
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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-[[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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)(C)OC(=O)C(=O)NN(Cc1ccc(-c2cc(Cl)ccc2F)cc1)C[C@@H](O)C(=O)O.CCCC(=O)OCOC(=O)[C@H](O)CN(Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)C(=O)OC(C)(C)C.

What is the InChIKey of (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?

The InChIKey is AUJQGDQCRQFDGP-RGEUAYLLSA-N. The full InChI is InChI=1S/C27H32ClFN2O8.C22H24ClFN2O6/c1-5-6-23(33)37-16-38-25(35)22(32)15-31(30-24(34)26(36)39-27(2,3)4)14-17-7-9-18(10-8-17)20-13-19(28)11-12-21(20)29;1-22(2,3)32-21(31)19(28)25-26(12-18(27)20(29)30)11-13-4-6-14(7-5-13)16-10-15(23)8-9-17(16)24/h7-13,22,32H,5-6,14-16H2,1-4H3,(H,30,34);4-10,18,27H,11-12H2,1-3H3,(H,25,28)(H,29,30)/t22-;18-/m11/s1.

What are the key properties of (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?

(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 has a molecular weight of 1033.90 g/mol, XLogP of 6.29, 18 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 157233627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).