(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-(4-prop-2-enoxycarbonylphenyl)butanoic acid

C30H29NO6 — CID 177277736

About (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-(4-prop-2-enoxycarbonylphenyl)butanoic acid

(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-(4-prop-2-enoxycarbonylphenyl)butanoic acid (PubChem CID 177277736) has the molecular formula C30H29NO6 and a molecular weight of 499.56 g/mol. Its IUPAC name is (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-(4-prop-2-enoxycarbonylphenyl)butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-(4-prop-2-enoxycarbonylphenyl)butanoic acid
• PubChem CID: 177277736
• Molecular Formula: C30H29NO6
• Molecular Weight: 499.56 g/mol
• Exact Mass: 499.20
• IUPAC Name: (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-(4-prop-2-enoxycarbonylphenyl)butanoic acid
• SMILES: C=CCOC(=O)c1ccc(CC[C@@H](C(=O)O)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C30H29NO6/c1-3-18-36-29(34)21-15-12-20(13-16-21)14-17-27(28(32)33)31(2)30(35)37-19-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h3-13,15-16,26-27H,1,14,17-19H2,2H3,(H,32,33)/t27-/m0/s1
• InChIKey: BDHOZWGHFAQXOP-MHZLTWQESA-N
• XLogP: 5.30
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.56
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-(4-prop-2-enoxycarbonylphenyl)butanoic acid?

The IUPAC name of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-(4-prop-2-enoxycarbonylphenyl)butanoic acid (CID 177277736) is (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-(4-prop-2-enoxycarbonylphenyl)butanoic acid.

What is the SMILES notation for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-(4-prop-2-enoxycarbonylphenyl)butanoic acid?

The canonical SMILES for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-(4-prop-2-enoxycarbonylphenyl)butanoic acid is C=CCOC(=O)c1ccc(CC[C@@H](C(=O)O)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-(4-prop-2-enoxycarbonylphenyl)butanoic acid?

The InChIKey is BDHOZWGHFAQXOP-MHZLTWQESA-N. The full InChI is InChI=1S/C30H29NO6/c1-3-18-36-29(34)21-15-12-20(13-16-21)14-17-27(28(32)33)31(2)30(35)37-19-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h3-13,15-16,26-27H,1,14,17-19H2,2H3,(H,32,33)/t27-/m0/s1.

What are the key properties of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-(4-prop-2-enoxycarbonylphenyl)butanoic acid?

(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-(4-prop-2-enoxycarbonylphenyl)butanoic acid has a molecular weight of 499.56 g/mol, XLogP of 5.30, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-(4-prop-2-enoxycarbonylphenyl)butanoic acid is sourced from PubChem (CID 177277736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).