3-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]cyclopentane-1-carboxylic acid

C27H30N2O6 — CID 178193341

About 3-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]cyclopentane-1-carboxylic acid

3-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 178193341) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is 3-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]cyclopentane-1-carboxylic acid
• PubChem CID: 178193341
• Molecular Formula: C27H30N2O6
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.21
• IUPAC Name: 3-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]cyclopentane-1-carboxylic acid
• SMILES: O=C(NC[C@@H]1CCO[C@@H]1C(=O)NC1CCC(C(=O)O)C1)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C27H30N2O6/c30-25(29-18-10-9-16(13-18)26(31)32)24-17(11-12-34-24)14-28-27(33)35-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-8,16-18,23-24H,9-15H2,(H,28,33)(H,29,30)(H,31,32)/t16?,17-,18?,24-/m0/s1
• InChIKey: CQTVTNJTZDEYEU-TWRFPOECSA-N
• XLogP: 3.30
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]cyclopentane-1-carboxylic acid?

The IUPAC name of 3-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]cyclopentane-1-carboxylic acid (CID 178193341) is 3-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]cyclopentane-1-carboxylic acid.

What is the SMILES notation for 3-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]cyclopentane-1-carboxylic acid?

The canonical SMILES for 3-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]cyclopentane-1-carboxylic acid is O=C(NC[C@@H]1CCO[C@@H]1C(=O)NC1CCC(C(=O)O)C1)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 3-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]cyclopentane-1-carboxylic acid?

The InChIKey is CQTVTNJTZDEYEU-TWRFPOECSA-N. The full InChI is InChI=1S/C27H30N2O6/c30-25(29-18-10-9-16(13-18)26(31)32)24-17(11-12-34-24)14-28-27(33)35-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-8,16-18,23-24H,9-15H2,(H,28,33)(H,29,30)(H,31,32)/t16?,17-,18?,24-/m0/s1.

What are the key properties of 3-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]cyclopentane-1-carboxylic acid?

3-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 478.55 g/mol, XLogP of 3.30, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 178193341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).