2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

C28H36N2O7 — CID 176800379

About 2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (PubChem CID 176800379) has the molecular formula C28H36N2O7 and a molecular weight of 512.60 g/mol. Its IUPAC name is 2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.

Molecular Properties

• Compound Name: 2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
• PubChem CID: 176800379
• Molecular Formula: C28H36N2O7
• Molecular Weight: 512.60 g/mol
• Exact Mass: 512.25
• IUPAC Name: 2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
• SMILES: C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCCN(CCO)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H36N2O7/c1-19(26(33)35-16-14-30(13-15-31)17-25(32)37-28(2,3)4)29-27(34)36-18-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-12,19,24,31H,13-18H2,1-4H3,(H,29,34)/t19-/m0/s1
• InChIKey: AKJQICXQCHLZCF-IBGZPJMESA-N
• XLogP: 3.09
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.60
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
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 2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?

The IUPAC name of 2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (CID 176800379) is 2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.

What is the SMILES notation for 2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?

The canonical SMILES for 2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCCN(CCO)CC(=O)OC(C)(C)C.

What is the InChIKey of 2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?

The InChIKey is AKJQICXQCHLZCF-IBGZPJMESA-N. The full InChI is InChI=1S/C28H36N2O7/c1-19(26(33)35-16-14-30(13-15-31)17-25(32)37-28(2,3)4)29-27(34)36-18-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-12,19,24,31H,13-18H2,1-4H3,(H,29,34)/t19-/m0/s1.

What are the key properties of 2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?

2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate has a molecular weight of 512.60 g/mol, XLogP of 3.09, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 176800379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).