(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-pyrimidin-5-yl-1H-indol-3-yl)propanoic acid

C30H24N4O4 — CID 169025239

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-pyrimidin-5-yl-1H-indol-3-yl)propanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-pyrimidin-5-yl-1H-indol-3-yl)propanoic acid (PubChem CID 169025239) has the molecular formula C30H24N4O4 and a molecular weight of 504.55 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-pyrimidin-5-yl-1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-pyrimidin-5-yl-1H-indol-3-yl)propanoic acid
• PubChem CID: 169025239
• Molecular Formula: C30H24N4O4
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.18
• IUPAC Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-pyrimidin-5-yl-1H-indol-3-yl)propanoic acid
• SMILES: O=C(N[C@@H](Cc1c[nH]c2cc(-c3cncnc3)ccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C30H24N4O4/c35-29(36)28(12-19-15-33-27-11-18(9-10-21(19)27)20-13-31-17-32-14-20)34-30(37)38-16-26-24-7-3-1-5-22(24)23-6-2-4-8-25(23)26/h1-11,13-15,17,26,28,33H,12,16H2,(H,34,37)(H,35,36)/t28-/m0/s1
• InChIKey: VZEGFUFAPHWSFZ-NDEPHWFRSA-N
• XLogP: 5.16
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-pyrimidin-5-yl-1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-pyrimidin-5-yl-1H-indol-3-yl)propanoic acid (CID 169025239) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-pyrimidin-5-yl-1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-pyrimidin-5-yl-1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-pyrimidin-5-yl-1H-indol-3-yl)propanoic acid is O=C(N[C@@H](Cc1c[nH]c2cc(-c3cncnc3)ccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-pyrimidin-5-yl-1H-indol-3-yl)propanoic acid?

The InChIKey is VZEGFUFAPHWSFZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H24N4O4/c35-29(36)28(12-19-15-33-27-11-18(9-10-21(19)27)20-13-31-17-32-14-20)34-30(37)38-16-26-24-7-3-1-5-22(24)23-6-2-4-8-25(23)26/h1-11,13-15,17,26,28,33H,12,16H2,(H,34,37)(H,35,36)/t28-/m0/s1.

What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-pyrimidin-5-yl-1H-indol-3-yl)propanoic acid?

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-pyrimidin-5-yl-1H-indol-3-yl)propanoic acid has a molecular weight of 504.55 g/mol, XLogP of 5.16, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-pyrimidin-5-yl-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 169025239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).