(2S)-4-[[6-bromo-7-(methoxymethoxy)-2-oxochromen-4-yl]methoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid

C31H26BrNO10 — CID 102187052

About (2S)-4-[[6-bromo-7-(methoxymethoxy)-2-oxochromen-4-yl]methoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid

(2S)-4-[[6-bromo-7-(methoxymethoxy)-2-oxochromen-4-yl]methoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid (PubChem CID 102187052) has the molecular formula C31H26BrNO10 and a molecular weight of 652.45 g/mol. Its IUPAC name is (2S)-4-[[6-bromo-7-(methoxymethoxy)-2-oxochromen-4-yl]methoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[[6-bromo-7-(methoxymethoxy)-2-oxochromen-4-yl]methoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
• PubChem CID: 102187052
• Molecular Formula: C31H26BrNO10
• Molecular Weight: 652.45 g/mol
• Exact Mass: 651.07
• IUPAC Name: (2S)-4-[[6-bromo-7-(methoxymethoxy)-2-oxochromen-4-yl]methoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
• SMILES: COCOc1cc2oc(=O)cc(COC(=O)C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)c2cc1Br
• InChI: InChI=1S/C31H26BrNO10/c1-39-16-42-27-13-26-22(11-24(27)32)17(10-29(35)43-26)14-40-28(34)12-25(30(36)37)33-31(38)41-15-23-20-8-4-2-6-18(20)19-7-3-5-9-21(19)23/h2-11,13,23,25H,12,14-16H2,1H3,(H,33,38)(H,36,37)/t25-/m0/s1
• InChIKey: YQMQZUAETWWIMD-VWLOTQADSA-N
• XLogP: 4.96
• TPSA: 150.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.45
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[6-bromo-7-(methoxymethoxy)-2-oxochromen-4-yl]methoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?

The IUPAC name of (2S)-4-[[6-bromo-7-(methoxymethoxy)-2-oxochromen-4-yl]methoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid (CID 102187052) is (2S)-4-[[6-bromo-7-(methoxymethoxy)-2-oxochromen-4-yl]methoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid.

What is the SMILES notation for (2S)-4-[[6-bromo-7-(methoxymethoxy)-2-oxochromen-4-yl]methoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?

The canonical SMILES for (2S)-4-[[6-bromo-7-(methoxymethoxy)-2-oxochromen-4-yl]methoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid is COCOc1cc2oc(=O)cc(COC(=O)C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)c2cc1Br.

What is the InChIKey of (2S)-4-[[6-bromo-7-(methoxymethoxy)-2-oxochromen-4-yl]methoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?

The InChIKey is YQMQZUAETWWIMD-VWLOTQADSA-N. The full InChI is InChI=1S/C31H26BrNO10/c1-39-16-42-27-13-26-22(11-24(27)32)17(10-29(35)43-26)14-40-28(34)12-25(30(36)37)33-31(38)41-15-23-20-8-4-2-6-18(20)19-7-3-5-9-21(19)23/h2-11,13,23,25H,12,14-16H2,1H3,(H,33,38)(H,36,37)/t25-/m0/s1.

What are the key properties of (2S)-4-[[6-bromo-7-(methoxymethoxy)-2-oxochromen-4-yl]methoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?

(2S)-4-[[6-bromo-7-(methoxymethoxy)-2-oxochromen-4-yl]methoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid has a molecular weight of 652.45 g/mol, XLogP of 4.96, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[[6-bromo-7-(methoxymethoxy)-2-oxochromen-4-yl]methoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid is sourced from PubChem (CID 102187052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).