(4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(3-methoxy-3-oxopropyl)amino]-5-oxopentanoic acid

C25H28N2O7 — CID 129031092

About (4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(3-methoxy-3-oxopropyl)amino]-5-oxopentanoic acid

(4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(3-methoxy-3-oxopropyl)amino]-5-oxopentanoic acid (PubChem CID 129031092) has the molecular formula C25H28N2O7 and a molecular weight of 468.51 g/mol. Its IUPAC name is (4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(3-methoxy-3-oxopropyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(3-methoxy-3-oxopropyl)amino]-5-oxopentanoic acid
• PubChem CID: 129031092
• Molecular Formula: C25H28N2O7
• Molecular Weight: 468.51 g/mol
• Exact Mass: 468.19
• IUPAC Name: (4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(3-methoxy-3-oxopropyl)amino]-5-oxopentanoic acid
• SMILES: COC(=O)CCNC(=O)[C@H](CCC(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C25H28N2O7/c1-27(21(11-12-22(28)29)24(31)26-14-13-23(30)33-2)25(32)34-15-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h3-10,20-21H,11-15H2,1-2H3,(H,26,31)(H,28,29)/t21-/m0/s1
• InChIKey: XXPHFKVKBCYMMJ-NRFANRHFSA-N
• XLogP: 2.78
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.51
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(3-methoxy-3-oxopropyl)amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(3-methoxy-3-oxopropyl)amino]-5-oxopentanoic acid (CID 129031092) is (4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(3-methoxy-3-oxopropyl)amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(3-methoxy-3-oxopropyl)amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(3-methoxy-3-oxopropyl)amino]-5-oxopentanoic acid is COC(=O)CCNC(=O)[C@H](CCC(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of (4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(3-methoxy-3-oxopropyl)amino]-5-oxopentanoic acid?

The InChIKey is XXPHFKVKBCYMMJ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H28N2O7/c1-27(21(11-12-22(28)29)24(31)26-14-13-23(30)33-2)25(32)34-15-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h3-10,20-21H,11-15H2,1-2H3,(H,26,31)(H,28,29)/t21-/m0/s1.

What are the key properties of (4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(3-methoxy-3-oxopropyl)amino]-5-oxopentanoic acid?

(4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(3-methoxy-3-oxopropyl)amino]-5-oxopentanoic acid has a molecular weight of 468.51 g/mol, XLogP of 2.78, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(3-methoxy-3-oxopropyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 129031092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).