2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)acetyl]amino]acetic acid

C26H28N4O7 — CID 70214545

About 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)acetyl]amino]acetic acid

2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)acetyl]amino]acetic acid (PubChem CID 70214545) has the molecular formula C26H28N4O7 and a molecular weight of 508.53 g/mol. Its IUPAC name is 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)acetyl]amino]acetic acid
• PubChem CID: 70214545
• Molecular Formula: C26H28N4O7
• Molecular Weight: 508.53 g/mol
• Exact Mass: 508.20
• IUPAC Name: 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)acetyl]amino]acetic acid
• SMILES: CC1=CN(CC(=O)N(CCNC(=O)OCC2c3ccccc3-c3ccccc32)CC(=O)O)C(O)NC1=O
• InChI: InChI=1S/C26H28N4O7/c1-16-12-30(25(35)28-24(16)34)13-22(31)29(14-23(32)33)11-10-27-26(36)37-15-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-9,12,21,25,35H,10-11,13-15H2,1H3,(H,27,36)(H,28,34)(H,32,33)
• InChIKey: VKRPLIBQTJLNIE-UHFFFAOYSA-N
• XLogP: 1.05
• TPSA: 148.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.53
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)acetyl]amino]acetic acid?

The IUPAC name of 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)acetyl]amino]acetic acid (CID 70214545) is 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)acetyl]amino]acetic acid.

What is the SMILES notation for 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)acetyl]amino]acetic acid?

The canonical SMILES for 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)acetyl]amino]acetic acid is CC1=CN(CC(=O)N(CCNC(=O)OCC2c3ccccc3-c3ccccc32)CC(=O)O)C(O)NC1=O.

What is the InChIKey of 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)acetyl]amino]acetic acid?

The InChIKey is VKRPLIBQTJLNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O7/c1-16-12-30(25(35)28-24(16)34)13-22(31)29(14-23(32)33)11-10-27-26(36)37-15-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-9,12,21,25,35H,10-11,13-15H2,1H3,(H,27,36)(H,28,34)(H,32,33).

What are the key properties of 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)acetyl]amino]acetic acid?

2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)acetyl]amino]acetic acid has a molecular weight of 508.53 g/mol, XLogP of 1.05, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)acetyl]amino]acetic acid is sourced from PubChem (CID 70214545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).