disodium;(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydride;methyl (3R)-3-acetamido-4-(2,4,5-trifluorophenyl)butanoate;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid;oxido formate;hydrochloride

C49H63ClF9N3Na2O17 — CID 159721234

About disodium;(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydride;methyl (3R)-3-acetamido-4-(2,4,5-trifluorophenyl)butanoate;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid;oxido formate;hydrochloride

disodium;(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydride;methyl (3R)-3-acetamido-4-(2,4,5-trifluorophenyl)butanoate;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid;oxido formate;hydrochloride (PubChem CID 159721234) has the molecular formula C49H63ClF9N3Na2O17 and a molecular weight of 1218.46 g/mol. Its IUPAC name is disodium;(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydride;methyl (3R)-3-acetamido-4-(2,4,5-trifluorophenyl)butanoate;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid;oxido formate;hydrochloride.

Molecular Properties

• Compound Name: disodium;(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydride;methyl (3R)-3-acetamido-4-(2,4,5-trifluorophenyl)butanoate;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid;oxido formate;hydrochloride
• PubChem CID: 159721234
• Molecular Formula: C49H63ClF9N3Na2O17
• Molecular Weight: 1218.46 g/mol
• Exact Mass: 1217.35
• IUPAC Name: disodium;(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydride;methyl (3R)-3-acetamido-4-(2,4,5-trifluorophenyl)butanoate;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid;oxido formate;hydrochloride
• SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cc1cc(F)c(F)cc1F.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COC(=O)C[C@@H](Cc1cc(F)c(F)cc1F)NC(C)=O.Cl.N[C@@H](CC(=O)O)Cc1cc(F)c(F)cc1F.O=CO[O-].[H-].[Na+].[Na+]
• InChI: InChI=1S/C15H18F3NO4.C13H14F3NO3.C10H10F3NO2.C10H18O5.CH2O3.ClH.2Na.H/c1-15(2,3)23-14(22)19-9(6-13(20)21)4-8-5-11(17)12(18)7-10(8)16;1-7(18)17-9(5-13(19)20-2)3-8-4-11(15)12(16)6-10(8)14;11-7-4-9(13)8(12)2-5(7)1-6(14)3-10(15)16;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;2-1-4-3;;;;/h5,7,9H,4,6H2,1-3H3,(H,19,22)(H,20,21);4,6,9H,3,5H2,1-2H3,(H,17,18);2,4,6H,1,3,14H2,(H,15,16);1-6H3;1,3H;1H;;;/q;;;;;;2*+1;-1/p-1/t2*9-;6-;;;;;;/m111....../s1
• InChIKey: CZBMLCKULGIXPP-IXBMNFBYSA-M
• XLogP: 2.03
• TPSA: 305.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1218.46
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydride;methyl (3R)-3-acetamido-4-(2,4,5-trifluorophenyl)butanoate;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid;oxido formate;hydrochloride?

The IUPAC name of disodium;(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydride;methyl (3R)-3-acetamido-4-(2,4,5-trifluorophenyl)butanoate;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid;oxido formate;hydrochloride (CID 159721234) is disodium;(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydride;methyl (3R)-3-acetamido-4-(2,4,5-trifluorophenyl)butanoate;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid;oxido formate;hydrochloride.

What is the SMILES notation for disodium;(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydride;methyl (3R)-3-acetamido-4-(2,4,5-trifluorophenyl)butanoate;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid;oxido formate;hydrochloride?

The canonical SMILES for disodium;(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydride;methyl (3R)-3-acetamido-4-(2,4,5-trifluorophenyl)butanoate;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid;oxido formate;hydrochloride is CC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cc1cc(F)c(F)cc1F.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COC(=O)C[C@@H](Cc1cc(F)c(F)cc1F)NC(C)=O.Cl.N[C@@H](CC(=O)O)Cc1cc(F)c(F)cc1F.O=CO[O-].[H-].[Na+].[Na+].

What is the InChIKey of disodium;(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydride;methyl (3R)-3-acetamido-4-(2,4,5-trifluorophenyl)butanoate;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid;oxido formate;hydrochloride?

The InChIKey is CZBMLCKULGIXPP-IXBMNFBYSA-M. The full InChI is InChI=1S/C15H18F3NO4.C13H14F3NO3.C10H10F3NO2.C10H18O5.CH2O3.ClH.2Na.H/c1-15(2,3)23-14(22)19-9(6-13(20)21)4-8-5-11(17)12(18)7-10(8)16;1-7(18)17-9(5-13(19)20-2)3-8-4-11(15)12(16)6-10(8)14;11-7-4-9(13)8(12)2-5(7)1-6(14)3-10(15)16;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;2-1-4-3;;;;/h5,7,9H,4,6H2,1-3H3,(H,19,22)(H,20,21);4,6,9H,3,5H2,1-2H3,(H,17,18);2,4,6H,1,3,14H2,(H,15,16);1-6H3;1,3H;1H;;;/q;;;;;;2*+1;-1/p-1/t2*9-;6-;;;;;;/m111....../s1.

What are the key properties of disodium;(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydride;methyl (3R)-3-acetamido-4-(2,4,5-trifluorophenyl)butanoate;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid;oxido formate;hydrochloride?

disodium;(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydride;methyl (3R)-3-acetamido-4-(2,4,5-trifluorophenyl)butanoate;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid;oxido formate;hydrochloride has a molecular weight of 1218.46 g/mol, XLogP of 2.03, 15 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydride;methyl (3R)-3-acetamido-4-(2,4,5-trifluorophenyl)butanoate;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid;oxido formate;hydrochloride is sourced from PubChem (CID 159721234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).