(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carboxylic acid

C26H30N2O6 — CID 162684955

About (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carboxylic acid

(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carboxylic acid (PubChem CID 162684955) has the molecular formula C26H30N2O6 and a molecular weight of 466.53 g/mol. Its IUPAC name is (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 162684955
• Molecular Formula: C26H30N2O6
• Molecular Weight: 466.53 g/mol
• Exact Mass: 466.21
• IUPAC Name: (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)CN1CC[C@@](NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)O)C1
• InChI: InChI=1S/C26H30N2O6/c1-25(2,3)34-22(29)14-28-13-12-26(16-28,23(30)31)27-24(32)33-15-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,21H,12-16H2,1-3H3,(H,27,32)(H,30,31)/t26-/m0/s1
• InChIKey: IQTLTVHAGQWEKZ-SANMLTNESA-N
• XLogP: 3.40
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.53
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carboxylic acid (CID 162684955) is (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)CN1CC[C@@](NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)O)C1.

What is the InChIKey of (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is IQTLTVHAGQWEKZ-SANMLTNESA-N. The full InChI is InChI=1S/C26H30N2O6/c1-25(2,3)34-22(29)14-28-13-12-26(16-28,23(30)31)27-24(32)33-15-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,21H,12-16H2,1-3H3,(H,27,32)(H,30,31)/t26-/m0/s1.

What are the key properties of (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carboxylic acid?

(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 466.53 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 162684955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).