(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid

C32H32N2O7 — CID 169024969

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid (PubChem CID 169024969) has the molecular formula C32H32N2O7 and a molecular weight of 556.62 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
• PubChem CID: 169024969
• Molecular Formula: C32H32N2O7
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.22
• IUPAC Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
• SMILES: COc1cccc2c(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cn(C(=O)OC(C)(C)C)c12
• InChI: InChI=1S/C32H32N2O7/c1-32(2,3)41-31(38)34-17-19(20-14-9-15-27(39-4)28(20)34)16-26(29(35)36)33-30(37)40-18-25-23-12-7-5-10-21(23)22-11-6-8-13-24(22)25/h5-15,17,25-26H,16,18H2,1-4H3,(H,33,37)(H,35,36)/t26-/m0/s1
• InChIKey: MZNFHRZOMSKKHP-SANMLTNESA-N
• XLogP: 5.97
• TPSA: 116.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid?

The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid (CID 169024969) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid.

What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid?

The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid is COc1cccc2c(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cn(C(=O)OC(C)(C)C)c12.

What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid?

The InChIKey is MZNFHRZOMSKKHP-SANMLTNESA-N. The full InChI is InChI=1S/C32H32N2O7/c1-32(2,3)41-31(38)34-17-19(20-14-9-15-27(39-4)28(20)34)16-26(29(35)36)33-30(37)40-18-25-23-12-7-5-10-21(23)22-11-6-8-13-24(22)25/h5-15,17,25-26H,16,18H2,1-4H3,(H,33,37)(H,35,36)/t26-/m0/s1.

What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid?

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid has a molecular weight of 556.62 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 169024969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).