4-(2-bromoethynyl)benzoic acid;methyl (2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S,3R)-2-[[4-(2-bromoethynyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C38H48Br2N4O11 — CID 158490124

About 4-(2-bromoethynyl)benzoic acid;methyl (2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S,3R)-2-[[4-(2-bromoethynyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

4-(2-bromoethynyl)benzoic acid;methyl (2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S,3R)-2-[[4-(2-bromoethynyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 158490124) has the molecular formula C38H48Br2N4O11 and a molecular weight of 896.63 g/mol. Its IUPAC name is 4-(2-bromoethynyl)benzoic acid;methyl (2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S,3R)-2-[[4-(2-bromoethynyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: 4-(2-bromoethynyl)benzoic acid;methyl (2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S,3R)-2-[[4-(2-bromoethynyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 158490124
• Molecular Formula: C38H48Br2N4O11
• Molecular Weight: 896.63 g/mol
• Exact Mass: 894.17
• IUPAC Name: 4-(2-bromoethynyl)benzoic acid;methyl (2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S,3R)-2-[[4-(2-bromoethynyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: COC(=O)[C@@H](N)[C@@H](C)NC(=O)OC(C)(C)C.COC(=O)[C@@H](NC(=O)c1ccc(C#CBr)cc1)[C@@H](C)NC(=O)OC(C)(C)C.O=C(O)c1ccc(C#CBr)cc1
• InChI: InChI=1S/C19H23BrN2O5.C10H20N2O4.C9H5BrO2/c1-12(21-18(25)27-19(2,3)4)15(17(24)26-5)22-16(23)14-8-6-13(7-9-14)10-11-20;1-6(7(11)8(13)15-5)12-9(14)16-10(2,3)4;10-6-5-7-1-3-8(4-2-7)9(11)12/h6-9,12,15H,1-5H3,(H,21,25)(H,22,23);6-7H,11H2,1-5H3,(H,12,14);1-4H,(H,11,12)/t12-,15+;6-,7+;/m11./s1
• InChIKey: HIPCGPOQZTXVSJ-GJCDGAPPSA-N
• XLogP: 5.06
• TPSA: 221.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.63
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethynyl)benzoic acid;methyl (2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S,3R)-2-[[4-(2-bromoethynyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of 4-(2-bromoethynyl)benzoic acid;methyl (2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S,3R)-2-[[4-(2-bromoethynyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 158490124) is 4-(2-bromoethynyl)benzoic acid;methyl (2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S,3R)-2-[[4-(2-bromoethynyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for 4-(2-bromoethynyl)benzoic acid;methyl (2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S,3R)-2-[[4-(2-bromoethynyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for 4-(2-bromoethynyl)benzoic acid;methyl (2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S,3R)-2-[[4-(2-bromoethynyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)[C@@H](N)[C@@H](C)NC(=O)OC(C)(C)C.COC(=O)[C@@H](NC(=O)c1ccc(C#CBr)cc1)[C@@H](C)NC(=O)OC(C)(C)C.O=C(O)c1ccc(C#CBr)cc1.

What is the InChIKey of 4-(2-bromoethynyl)benzoic acid;methyl (2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S,3R)-2-[[4-(2-bromoethynyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is HIPCGPOQZTXVSJ-GJCDGAPPSA-N. The full InChI is InChI=1S/C19H23BrN2O5.C10H20N2O4.C9H5BrO2/c1-12(21-18(25)27-19(2,3)4)15(17(24)26-5)22-16(23)14-8-6-13(7-9-14)10-11-20;1-6(7(11)8(13)15-5)12-9(14)16-10(2,3)4;10-6-5-7-1-3-8(4-2-7)9(11)12/h6-9,12,15H,1-5H3,(H,21,25)(H,22,23);6-7H,11H2,1-5H3,(H,12,14);1-4H,(H,11,12)/t12-,15+;6-,7+;/m11./s1.

What are the key properties of 4-(2-bromoethynyl)benzoic acid;methyl (2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S,3R)-2-[[4-(2-bromoethynyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

4-(2-bromoethynyl)benzoic acid;methyl (2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S,3R)-2-[[4-(2-bromoethynyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 896.63 g/mol, XLogP of 5.06, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-bromoethynyl)benzoic acid;methyl (2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S,3R)-2-[[4-(2-bromoethynyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 158490124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).