(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]diazinane-3-carboxylate

C87H100Cl6N6O19 — CID 161484566

About (2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]diazinane-3-carboxylate

(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]diazinane-3-carboxylate (PubChem CID 161484566) has the molecular formula C87H100Cl6N6O19 and a molecular weight of 1746.50 g/mol. Its IUPAC name is (2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: (2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]diazinane-3-carboxylate
• PubChem CID: 161484566
• Molecular Formula: C87H100Cl6N6O19
• Molecular Weight: 1746.50 g/mol
• Exact Mass: 1742.52
• IUPAC Name: (2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]diazinane-3-carboxylate
• SMILES: CC(C)(C)OC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1.CC(C)[C@H](CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1.CC(C)[C@H](CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
• InChI: InChI=1S/C36H44Cl3N3O8.C30H34Cl3N3O7.C21H22O4/c1-21(2)26(17-30(43)48-19-27-24-13-8-6-11-22(24)23-12-7-9-14-25(23)27)32(45)40-29(18-31(44)50-35(3,4)5)33(46)42-16-10-15-28(41-42)34(47)49-20-36(37,38)39;1-29(2,3)43-25(37)15-24(26(38)36-14-8-13-23(35-36)27(39)42-17-30(31,32)33)34-28(40)41-16-22-20-11-6-4-9-18(20)19-10-5-7-12-21(19)22;1-13(2)18(21(23)24)11-20(22)25-12-19-16-9-5-3-7-14(16)15-8-4-6-10-17(15)19/h6-9,11-14,21,26-29,41H,10,15-20H2,1-5H3,(H,40,45);4-7,9-12,22-24,35H,8,13-17H2,1-3H3,(H,34,40);3-10,13,18-19H,11-12H2,1-2H3,(H,23,24)/t26-,28-,29-;23-,24-;18-/m000/s1
• InChIKey: WEUPKENJGXDTCA-GLRLTXCUSA-N
• XLogP: 14.75
• TPSA: 327.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1746.50
LogP ≤ 5	14.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]diazinane-3-carboxylate?

The IUPAC name of (2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]diazinane-3-carboxylate (CID 161484566) is (2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]diazinane-3-carboxylate.

What is the SMILES notation for (2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]diazinane-3-carboxylate?

The canonical SMILES for (2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]diazinane-3-carboxylate is CC(C)(C)OC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1.CC(C)[C@H](CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1.CC(C)[C@H](CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.

What is the InChIKey of (2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]diazinane-3-carboxylate?

The InChIKey is WEUPKENJGXDTCA-GLRLTXCUSA-N. The full InChI is InChI=1S/C36H44Cl3N3O8.C30H34Cl3N3O7.C21H22O4/c1-21(2)26(17-30(43)48-19-27-24-13-8-6-11-22(24)23-12-7-9-14-25(23)27)32(45)40-29(18-31(44)50-35(3,4)5)33(46)42-16-10-15-28(41-42)34(47)49-20-36(37,38)39;1-29(2,3)43-25(37)15-24(26(38)36-14-8-13-23(35-36)27(39)42-17-30(31,32)33)34-28(40)41-16-22-20-11-6-4-9-18(20)19-10-5-7-12-21(19)22;1-13(2)18(21(23)24)11-20(22)25-12-19-16-9-5-3-7-14(16)15-8-4-6-10-17(15)19/h6-9,11-14,21,26-29,41H,10,15-20H2,1-5H3,(H,40,45);4-7,9-12,22-24,35H,8,13-17H2,1-3H3,(H,34,40);3-10,13,18-19H,11-12H2,1-2H3,(H,23,24)/t26-,28-,29-;23-,24-;18-/m000/s1.

What are the key properties of (2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]diazinane-3-carboxylate?

(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]diazinane-3-carboxylate has a molecular weight of 1746.50 g/mol, XLogP of 14.75, 26 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 161484566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).