methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitro-5-phenylmethoxyphenyl)propanoyl]amino]propanoate

C35H33N3O8 — CID 10371724

About methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitro-5-phenylmethoxyphenyl)propanoyl]amino]propanoate

methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitro-5-phenylmethoxyphenyl)propanoyl]amino]propanoate (PubChem CID 10371724) has the molecular formula C35H33N3O8 and a molecular weight of 623.66 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitro-5-phenylmethoxyphenyl)propanoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitro-5-phenylmethoxyphenyl)propanoyl]amino]propanoate
• PubChem CID: 10371724
• Molecular Formula: C35H33N3O8
• Molecular Weight: 623.66 g/mol
• Exact Mass: 623.23
• IUPAC Name: methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitro-5-phenylmethoxyphenyl)propanoyl]amino]propanoate
• SMILES: COC(=O)[C@H](C)NC(=O)[C@H](Cc1cc(OCc2ccccc2)ccc1[N+](=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C35H33N3O8/c1-22(34(40)44-2)36-33(39)31(19-24-18-25(16-17-32(24)38(42)43)45-20-23-10-4-3-5-11-23)37-35(41)46-21-30-28-14-8-6-12-26(28)27-13-7-9-15-29(27)30/h3-18,22,30-31H,19-21H2,1-2H3,(H,36,39)(H,37,41)/t22-,31-/m0/s1
• InChIKey: OHZCXMLBFQIFLX-UGDMGKLASA-N
• XLogP: 5.30
• TPSA: 146.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.66
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitro-5-phenylmethoxyphenyl)propanoyl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitro-5-phenylmethoxyphenyl)propanoyl]amino]propanoate (CID 10371724) is methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitro-5-phenylmethoxyphenyl)propanoyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitro-5-phenylmethoxyphenyl)propanoyl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitro-5-phenylmethoxyphenyl)propanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@H](Cc1cc(OCc2ccccc2)ccc1[N+](=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitro-5-phenylmethoxyphenyl)propanoyl]amino]propanoate?

The InChIKey is OHZCXMLBFQIFLX-UGDMGKLASA-N. The full InChI is InChI=1S/C35H33N3O8/c1-22(34(40)44-2)36-33(39)31(19-24-18-25(16-17-32(24)38(42)43)45-20-23-10-4-3-5-11-23)37-35(41)46-21-30-28-14-8-6-12-26(28)27-13-7-9-15-29(27)30/h3-18,22,30-31H,19-21H2,1-2H3,(H,36,39)(H,37,41)/t22-,31-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitro-5-phenylmethoxyphenyl)propanoyl]amino]propanoate?

methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitro-5-phenylmethoxyphenyl)propanoyl]amino]propanoate has a molecular weight of 623.66 g/mol, XLogP of 5.30, 12 rotatable bonds, 2 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-(2-nitro-5-phenylmethoxyphenyl)propanoyl]amino]propanoate is sourced from PubChem (CID 10371724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).