lithium;(2S)-3-[4-(2-amino-6-chloropyrimidin-4-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate

C38H50BClLiN5O10 — CID 157153983

About lithium;(2S)-3-[4-(2-amino-6-chloropyrimidin-4-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate

lithium;(2S)-3-[4-(2-amino-6-chloropyrimidin-4-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate (PubChem CID 157153983) has the molecular formula C38H50BClLiN5O10 and a molecular weight of 790.05 g/mol. Its IUPAC name is lithium;(2S)-3-[4-(2-amino-6-chloropyrimidin-4-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate.

Molecular Properties

• Compound Name: lithium;(2S)-3-[4-(2-amino-6-chloropyrimidin-4-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
• PubChem CID: 157153983
• Molecular Formula: C38H50BClLiN5O10
• Molecular Weight: 790.05 g/mol
• Exact Mass: 789.35
• IUPAC Name: lithium;(2S)-3-[4-(2-amino-6-chloropyrimidin-4-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(-c2cc(Cl)nc(N)n2)cc1)C(=O)O.CC(C)(C)OC(=O)N[C@@H](Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(=O)[O-].[Li+]
• InChI: InChI=1S/C20H30BNO6.C18H21ClN4O4.Li/c1-18(2,3)26-17(25)22-15(16(23)24)12-13-8-10-14(11-9-13)21-27-19(4,5)20(6,7)28-21;1-18(2,3)27-17(26)22-13(15(24)25)8-10-4-6-11(7-5-10)12-9-14(19)23-16(20)21-12;/h8-11,15H,12H2,1-7H3,(H,22,25)(H,23,24);4-7,9,13H,8H2,1-3H3,(H,22,26)(H,24,25)(H2,20,21,23);/q;;+1/p-1/t15-;13-;/m00./s1
• InChIKey: ALPARFURIWMPDC-XCRQIHEVSA-M
• XLogP: 1.08
• TPSA: 224.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.05
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;(2S)-3-[4-(2-amino-6-chloropyrimidin-4-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate?

The IUPAC name of lithium;(2S)-3-[4-(2-amino-6-chloropyrimidin-4-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate (CID 157153983) is lithium;(2S)-3-[4-(2-amino-6-chloropyrimidin-4-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate.

What is the SMILES notation for lithium;(2S)-3-[4-(2-amino-6-chloropyrimidin-4-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate?

The canonical SMILES for lithium;(2S)-3-[4-(2-amino-6-chloropyrimidin-4-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(-c2cc(Cl)nc(N)n2)cc1)C(=O)O.CC(C)(C)OC(=O)N[C@@H](Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(=O)[O-].[Li+].

What is the InChIKey of lithium;(2S)-3-[4-(2-amino-6-chloropyrimidin-4-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate?

The InChIKey is ALPARFURIWMPDC-XCRQIHEVSA-M. The full InChI is InChI=1S/C20H30BNO6.C18H21ClN4O4.Li/c1-18(2,3)26-17(25)22-15(16(23)24)12-13-8-10-14(11-9-13)21-27-19(4,5)20(6,7)28-21;1-18(2,3)27-17(26)22-13(15(24)25)8-10-4-6-11(7-5-10)12-9-14(19)23-16(20)21-12;/h8-11,15H,12H2,1-7H3,(H,22,25)(H,23,24);4-7,9,13H,8H2,1-3H3,(H,22,26)(H,24,25)(H2,20,21,23);/q;;+1/p-1/t15-;13-;/m00./s1.

What are the key properties of lithium;(2S)-3-[4-(2-amino-6-chloropyrimidin-4-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate?

lithium;(2S)-3-[4-(2-amino-6-chloropyrimidin-4-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate has a molecular weight of 790.05 g/mol, XLogP of 1.08, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;(2S)-3-[4-(2-amino-6-chloropyrimidin-4-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate is sourced from PubChem (CID 157153983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).