methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(2-hydroxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl)propanoate

C37H34N3O9P — CID 71606059

About methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(2-hydroxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl)propanoate

methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(2-hydroxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl)propanoate (PubChem CID 71606059) has the molecular formula C37H34N3O9P and a molecular weight of 695.67 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(2-hydroxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl)propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(2-hydroxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl)propanoate
• PubChem CID: 71606059
• Molecular Formula: C37H34N3O9P
• Molecular Weight: 695.67 g/mol
• Exact Mass: 695.20
• IUPAC Name: methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(2-hydroxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl)propanoate
• SMILES: COC(=O)[C@H](Cc1ccc2c(c1)COP(=O)(O)O2)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C37H34N3O9P/c1-46-36(42)33(17-22-14-15-34-24(16-22)20-48-50(44,45)49-34)39-35(41)32(18-23-19-38-31-13-7-6-8-25(23)31)40-37(43)47-21-30-28-11-4-2-9-26(28)27-10-3-5-12-29(27)30/h2-16,19,30,32-33,38H,17-18,20-21H2,1H3,(H,39,41)(H,40,43)(H,44,45)/t32-,33-/m0/s1
• InChIKey: JYEPKKMHGOQACE-LQJZCPKCSA-N
• XLogP: 5.53
• TPSA: 165.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.67
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(2-hydroxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl)propanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(2-hydroxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl)propanoate (CID 71606059) is methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(2-hydroxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl)propanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(2-hydroxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl)propanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(2-hydroxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl)propanoate is COC(=O)[C@H](Cc1ccc2c(c1)COP(=O)(O)O2)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(2-hydroxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl)propanoate?

The InChIKey is JYEPKKMHGOQACE-LQJZCPKCSA-N. The full InChI is InChI=1S/C37H34N3O9P/c1-46-36(42)33(17-22-14-15-34-24(16-22)20-48-50(44,45)49-34)39-35(41)32(18-23-19-38-31-13-7-6-8-25(23)31)40-37(43)47-21-30-28-11-4-2-9-26(28)27-10-3-5-12-29(27)30/h2-16,19,30,32-33,38H,17-18,20-21H2,1H3,(H,39,41)(H,40,43)(H,44,45)/t32-,33-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(2-hydroxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl)propanoate?

methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(2-hydroxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl)propanoate has a molecular weight of 695.67 g/mol, XLogP of 5.53, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(2-hydroxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl)propanoate is sourced from PubChem (CID 71606059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).