(3R)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid

C26H26N4O7 — CID 101249158

About (3R)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid

(3R)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid (PubChem CID 101249158) has the molecular formula C26H26N4O7 and a molecular weight of 506.52 g/mol. Its IUPAC name is (3R)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid
• PubChem CID: 101249158
• Molecular Formula: C26H26N4O7
• Molecular Weight: 506.52 g/mol
• Exact Mass: 506.18
• IUPAC Name: (3R)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid
• SMILES: Cc1cn(C[C@@H](CC(=O)O)NC(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)c(=O)[nH]c1=O
• InChI: InChI=1S/C26H26N4O7/c1-15-12-30(25(35)29-24(15)34)13-16(10-23(32)33)28-22(31)11-27-26(36)37-14-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-9,12,16,21H,10-11,13-14H2,1H3,(H,27,36)(H,28,31)(H,32,33)(H,29,34,35)/t16-/m1/s1
• InChIKey: LLEULZRALDJRRK-MRXNPFEDSA-N
• XLogP: 1.34
• TPSA: 159.59 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	506.52
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid?

The IUPAC name of (3R)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid (CID 101249158) is (3R)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid.

What is the SMILES notation for (3R)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid?

The canonical SMILES for (3R)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid is Cc1cn(C[C@@H](CC(=O)O)NC(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)c(=O)[nH]c1=O.

What is the InChIKey of (3R)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid?

The InChIKey is LLEULZRALDJRRK-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H26N4O7/c1-15-12-30(25(35)29-24(15)34)13-16(10-23(32)33)28-22(31)11-27-26(36)37-14-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-9,12,16,21H,10-11,13-14H2,1H3,(H,27,36)(H,28,31)(H,32,33)(H,29,34,35)/t16-/m1/s1.

What are the key properties of (3R)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid?

(3R)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid has a molecular weight of 506.52 g/mol, XLogP of 1.34, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid is sourced from PubChem (CID 101249158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).