(2R)-3-[6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C31H29ClN2O6 — CID 155905051

About (2R)-3-[6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

(2R)-3-[6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 155905051) has the molecular formula C31H29ClN2O6 and a molecular weight of 561.03 g/mol. Its IUPAC name is (2R)-3-[6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• PubChem CID: 155905051
• Molecular Formula: C31H29ClN2O6
• Molecular Weight: 561.03 g/mol
• Exact Mass: 560.17
• IUPAC Name: (2R)-3-[6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• SMILES: CC(C)(C)OC(=O)n1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccc(Cl)cc21
• InChI: InChI=1S/C31H29ClN2O6/c1-31(2,3)40-30(38)34-16-18(20-13-12-19(32)15-27(20)34)14-26(28(35)36)33-29(37)39-17-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-13,15-16,25-26H,14,17H2,1-3H3,(H,33,37)(H,35,36)/t26-/m1/s1
• InChIKey: JGMDSYZCVWVJPL-AREMUKBSSA-N
• XLogP: 6.61
• TPSA: 106.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.03
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The IUPAC name of (2R)-3-[6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 155905051) is (2R)-3-[6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for (2R)-3-[6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for (2R)-3-[6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is CC(C)(C)OC(=O)n1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccc(Cl)cc21.

What is the InChIKey of (2R)-3-[6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The InChIKey is JGMDSYZCVWVJPL-AREMUKBSSA-N. The full InChI is InChI=1S/C31H29ClN2O6/c1-31(2,3)40-30(38)34-16-18(20-13-12-19(32)15-27(20)34)14-26(28(35)36)33-29(37)39-17-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-13,15-16,25-26H,14,17H2,1-3H3,(H,33,37)(H,35,36)/t26-/m1/s1.

What are the key properties of (2R)-3-[6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

(2R)-3-[6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 561.03 g/mol, XLogP of 6.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 155905051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).