(5S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid

C37H39N3O8 — CID 91825818

About (5S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid

(5S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid (PubChem CID 91825818) has the molecular formula C37H39N3O8 and a molecular weight of 653.73 g/mol. Its IUPAC name is (5S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid.

Molecular Properties

• Compound Name: (5S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid
• PubChem CID: 91825818
• Molecular Formula: C37H39N3O8
• Molecular Weight: 653.73 g/mol
• Exact Mass: 653.27
• IUPAC Name: (5S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid
• SMILES: CC(C)(C)OC(=O)n1cc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N2C[C@@H](C(=O)O)OC2(C)C)c2ccccc21
• InChI: InChI=1S/C37H39N3O8/c1-36(2,3)48-35(45)39-19-22(23-12-10-11-17-30(23)39)18-29(32(41)40-20-31(33(42)43)47-37(40,4)5)38-34(44)46-21-28-26-15-8-6-13-24(26)25-14-7-9-16-27(25)28/h6-17,19,28-29,31H,18,20-21H2,1-5H3,(H,38,44)(H,42,43)/t29-,31-/m0/s1
• InChIKey: VHFFWLZYMVKHDX-SMCANUKXSA-N
• XLogP: 5.92
• TPSA: 136.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.73
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid?

The IUPAC name of (5S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid (CID 91825818) is (5S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid.

What is the SMILES notation for (5S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid?

The canonical SMILES for (5S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid is CC(C)(C)OC(=O)n1cc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N2C[C@@H](C(=O)O)OC2(C)C)c2ccccc21.

What is the InChIKey of (5S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid?

The InChIKey is VHFFWLZYMVKHDX-SMCANUKXSA-N. The full InChI is InChI=1S/C37H39N3O8/c1-36(2,3)48-35(45)39-19-22(23-12-10-11-17-30(23)39)18-29(32(41)40-20-31(33(42)43)47-37(40,4)5)38-34(44)46-21-28-26-15-8-6-13-24(26)25-14-7-9-16-27(25)28/h6-17,19,28-29,31H,18,20-21H2,1-5H3,(H,38,44)(H,42,43)/t29-,31-/m0/s1.

What are the key properties of (5S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid?

(5S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid has a molecular weight of 653.73 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid is sourced from PubChem (CID 91825818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).