tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate

C36H42N2O7 — CID 164672229

About tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate

tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate (PubChem CID 164672229) has the molecular formula C36H42N2O7 and a molecular weight of 614.74 g/mol. Its IUPAC name is tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate
• PubChem CID: 164672229
• Molecular Formula: C36H42N2O7
• Molecular Weight: 614.74 g/mol
• Exact Mass: 614.30
• IUPAC Name: tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate
• SMILES: CC(C)(C)OC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C36H42N2O7/c1-35(2,3)44-31(39)21-29(32(40)37-30(33(41)45-36(4,5)6)20-23-14-8-7-9-15-23)38-34(42)43-22-28-26-18-12-10-16-24(26)25-17-11-13-19-27(25)28/h7-19,28-30H,20-22H2,1-6H3,(H,37,40)(H,38,42)/t29-,30-/m0/s1
• InChIKey: HZNJPESOGPKKCR-KYJUHHDHSA-N
• XLogP: 5.69
• TPSA: 120.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.74
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-ylmethoxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate?

The IUPAC name of tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate (CID 164672229) is tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate.

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

The canonical SMILES for tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate is CC(C)(C)OC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C.

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

The InChIKey is HZNJPESOGPKKCR-KYJUHHDHSA-N. The full InChI is InChI=1S/C36H42N2O7/c1-35(2,3)44-31(39)21-29(32(40)37-30(33(41)45-36(4,5)6)20-23-14-8-7-9-15-23)38-34(42)43-22-28-26-18-12-10-16-24(26)25-17-11-13-19-27(25)28/h7-19,28-30H,20-22H2,1-6H3,(H,37,40)(H,38,42)/t29-,30-/m0/s1.

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

tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate has a molecular weight of 614.74 g/mol, XLogP of 5.69, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 164672229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).