[(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl] (2S,3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoate

C38H46N2O8 — CID 172505978

About [(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl] (2S,3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoate

[(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl] (2S,3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoate (PubChem CID 172505978) has the molecular formula C38H46N2O8 and a molecular weight of 658.79 g/mol. Its IUPAC name is [(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl] (2S,3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoate.

Molecular Properties

• Compound Name: [(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl] (2S,3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoate
• PubChem CID: 172505978
• Molecular Formula: C38H46N2O8
• Molecular Weight: 658.79 g/mol
• Exact Mass: 658.33
• IUPAC Name: [(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl] (2S,3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoate
• SMILES: CC[C@H](C)[C@@H](C(=O)O[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C38H46N2O8/c1-8-24(2)33(40(7)37(44)46-23-31-29-20-14-12-18-27(29)28-19-13-15-21-30(28)31)35(42)47-25(3)32(39-36(43)48-38(4,5)6)34(41)45-22-26-16-10-9-11-17-26/h9-21,24-25,31-33H,8,22-23H2,1-7H3,(H,39,43)/t24-,25+,32+,33-/m0/s1
• InChIKey: HVSBUALZAVOELJ-YGVXONAESA-N
• XLogP: 6.85
• TPSA: 120.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.79
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
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 [(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl] (2S,3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoate?

The IUPAC name of [(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl] (2S,3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoate (CID 172505978) is [(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl] (2S,3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoate.

What is the SMILES notation for [(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl] (2S,3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoate?

The canonical SMILES for [(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl] (2S,3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoate is CC[C@H](C)[C@@H](C(=O)O[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of [(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl] (2S,3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoate?

The InChIKey is HVSBUALZAVOELJ-YGVXONAESA-N. The full InChI is InChI=1S/C38H46N2O8/c1-8-24(2)33(40(7)37(44)46-23-31-29-20-14-12-18-27(29)28-19-13-15-21-30(28)31)35(42)47-25(3)32(39-36(43)48-38(4,5)6)34(41)45-22-26-16-10-9-11-17-26/h9-21,24-25,31-33H,8,22-23H2,1-7H3,(H,39,43)/t24-,25+,32+,33-/m0/s1.

What are the key properties of [(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl] (2S,3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoate?

[(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl] (2S,3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoate has a molecular weight of 658.79 g/mol, XLogP of 6.85, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl] (2S,3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoate is sourced from PubChem (CID 172505978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).