tert-butyl (3S)-3-(9H-fluoren-9-yloxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate

C39H48N2O8 — CID 22849520

About tert-butyl (3S)-3-(9H-fluoren-9-yloxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate

tert-butyl (3S)-3-(9H-fluoren-9-yloxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate (PubChem CID 22849520) has the molecular formula C39H48N2O8 and a molecular weight of 672.82 g/mol. Its IUPAC name is tert-butyl (3S)-3-(9H-fluoren-9-yloxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-(9H-fluoren-9-yloxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate
• PubChem CID: 22849520
• Molecular Formula: C39H48N2O8
• Molecular Weight: 672.82 g/mol
• Exact Mass: 672.34
• IUPAC Name: tert-butyl (3S)-3-(9H-fluoren-9-yloxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate
• SMILES: CC(C)(C)OC(=O)C[C@H](NC(=O)OC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C39H48N2O8/c1-37(2,3)47-25-20-18-24(19-21-25)22-31(35(44)49-39(7,8)9)40-34(43)30(23-32(42)48-38(4,5)6)41-36(45)46-33-28-16-12-10-14-26(28)27-15-11-13-17-29(27)33/h10-21,30-31,33H,22-23H2,1-9H3,(H,40,43)(H,41,45)/t30-,31-/m0/s1
• InChIKey: XCKSXTAKOJLHED-CONSDPRKSA-N
• XLogP: 6.83
• TPSA: 129.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.82
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(9H-fluoren-9-yloxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate?

The IUPAC name of tert-butyl (3S)-3-(9H-fluoren-9-yloxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate (CID 22849520) is tert-butyl (3S)-3-(9H-fluoren-9-yloxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate.

What is the SMILES notation for tert-butyl (3S)-3-(9H-fluoren-9-yloxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate?

The canonical SMILES for tert-butyl (3S)-3-(9H-fluoren-9-yloxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate is CC(C)(C)OC(=O)C[C@H](NC(=O)OC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (3S)-3-(9H-fluoren-9-yloxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate?

The InChIKey is XCKSXTAKOJLHED-CONSDPRKSA-N. The full InChI is InChI=1S/C39H48N2O8/c1-37(2,3)47-25-20-18-24(19-21-25)22-31(35(44)49-39(7,8)9)40-34(43)30(23-32(42)48-38(4,5)6)41-36(45)46-33-28-16-12-10-14-26(28)27-15-11-13-17-29(27)33/h10-21,30-31,33H,22-23H2,1-9H3,(H,40,43)(H,41,45)/t30-,31-/m0/s1.

What are the key properties of tert-butyl (3S)-3-(9H-fluoren-9-yloxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate?

tert-butyl (3S)-3-(9H-fluoren-9-yloxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate has a molecular weight of 672.82 g/mol, XLogP of 6.83, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-(9H-fluoren-9-yloxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 22849520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).