(4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-oxo-5-(2-phenylpropan-2-yloxy)pentanoic acid

C30H31NO6 — CID 176636844

About (4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-oxo-5-(2-phenylpropan-2-yloxy)pentanoic acid

(4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-oxo-5-(2-phenylpropan-2-yloxy)pentanoic acid (PubChem CID 176636844) has the molecular formula C30H31NO6 and a molecular weight of 501.58 g/mol. Its IUPAC name is (4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-oxo-5-(2-phenylpropan-2-yloxy)pentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-oxo-5-(2-phenylpropan-2-yloxy)pentanoic acid
• PubChem CID: 176636844
• Molecular Formula: C30H31NO6
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.22
• IUPAC Name: (4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-oxo-5-(2-phenylpropan-2-yloxy)pentanoic acid
• SMILES: CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCC(=O)O)C(=O)OC(C)(C)c1ccccc1
• InChI: InChI=1S/C30H31NO6/c1-30(2,20-11-5-4-6-12-20)37-28(34)26(17-18-27(32)33)31(3)29(35)36-19-25-23-15-9-7-13-21(23)22-14-8-10-16-24(22)25/h4-16,25-26H,17-19H2,1-3H3,(H,32,33)/t26-/m0/s1
• InChIKey: MVQRIIHDFRLRGK-SANMLTNESA-N
• XLogP: 5.58
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-oxo-5-(2-phenylpropan-2-yloxy)pentanoic acid?

The IUPAC name of (4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-oxo-5-(2-phenylpropan-2-yloxy)pentanoic acid (CID 176636844) is (4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-oxo-5-(2-phenylpropan-2-yloxy)pentanoic acid.

What is the SMILES notation for (4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-oxo-5-(2-phenylpropan-2-yloxy)pentanoic acid?

The canonical SMILES for (4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-oxo-5-(2-phenylpropan-2-yloxy)pentanoic acid is CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCC(=O)O)C(=O)OC(C)(C)c1ccccc1.

What is the InChIKey of (4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-oxo-5-(2-phenylpropan-2-yloxy)pentanoic acid?

The InChIKey is MVQRIIHDFRLRGK-SANMLTNESA-N. The full InChI is InChI=1S/C30H31NO6/c1-30(2,20-11-5-4-6-12-20)37-28(34)26(17-18-27(32)33)31(3)29(35)36-19-25-23-15-9-7-13-21(23)22-14-8-10-16-24(22)25/h4-16,25-26H,17-19H2,1-3H3,(H,32,33)/t26-/m0/s1.

What are the key properties of (4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-oxo-5-(2-phenylpropan-2-yloxy)pentanoic acid?

(4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-oxo-5-(2-phenylpropan-2-yloxy)pentanoic acid has a molecular weight of 501.58 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-oxo-5-(2-phenylpropan-2-yloxy)pentanoic acid is sourced from PubChem (CID 176636844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).