(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]propanoic acid

C31H30N2O6 — CID 172529747

About (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]propanoic acid

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]propanoic acid (PubChem CID 172529747) has the molecular formula C31H30N2O6 and a molecular weight of 526.59 g/mol. Its IUPAC name is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]propanoic acid
• PubChem CID: 172529747
• Molecular Formula: C31H30N2O6
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.21
• IUPAC Name: (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]propanoic acid
• SMILES: CC(C)(C)OC(=O)n1ccc2cc(C[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)ccc21
• InChI: InChI=1S/C31H30N2O6/c1-31(2,3)39-30(37)33-15-14-20-16-19(12-13-27(20)33)17-26(28(34)35)32-29(36)38-18-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-16,25-26H,17-18H2,1-3H3,(H,32,36)(H,34,35)/t26-/m1/s1
• InChIKey: NLDFIAFZLRMWAX-AREMUKBSSA-N
• XLogP: 5.96
• TPSA: 106.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]propanoic acid?

The IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]propanoic acid (CID 172529747) is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]propanoic acid.

What is the SMILES notation for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]propanoic acid?

The canonical SMILES for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]propanoic acid is CC(C)(C)OC(=O)n1ccc2cc(C[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)ccc21.

What is the InChIKey of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]propanoic acid?

The InChIKey is NLDFIAFZLRMWAX-AREMUKBSSA-N. The full InChI is InChI=1S/C31H30N2O6/c1-31(2,3)39-30(37)33-15-14-20-16-19(12-13-27(20)33)17-26(28(34)35)32-29(36)38-18-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-16,25-26H,17-18H2,1-3H3,(H,32,36)(H,34,35)/t26-/m1/s1.

What are the key properties of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]propanoic acid?

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]propanoic acid has a molecular weight of 526.59 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]propanoic acid is sourced from PubChem (CID 172529747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).