(2S)-3-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C29H30N4O5 — CID 170451425

About (2S)-3-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

(2S)-3-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 170451425) has the molecular formula C29H30N4O5 and a molecular weight of 514.58 g/mol. Its IUPAC name is (2S)-3-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• PubChem CID: 170451425
• Molecular Formula: C29H30N4O5
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.22
• IUPAC Name: (2S)-3-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• SMILES: CC(=O)N1CCN(c2ccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cn2)CC1
• InChI: InChI=1S/C29H30N4O5/c1-19(34)32-12-14-33(15-13-32)27-11-10-20(17-30-27)16-26(28(35)36)31-29(37)38-18-25-23-8-4-2-6-21(23)22-7-3-5-9-24(22)25/h2-11,17,25-26H,12-16,18H2,1H3,(H,31,37)(H,35,36)/t26-/m0/s1
• InChIKey: LQRIENDPXHEJCS-SANMLTNESA-N
• XLogP: 3.28
• TPSA: 112.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The IUPAC name of (2S)-3-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 170451425) is (2S)-3-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for (2S)-3-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for (2S)-3-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is CC(=O)N1CCN(c2ccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cn2)CC1.

What is the InChIKey of (2S)-3-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The InChIKey is LQRIENDPXHEJCS-SANMLTNESA-N. The full InChI is InChI=1S/C29H30N4O5/c1-19(34)32-12-14-33(15-13-32)27-11-10-20(17-30-27)16-26(28(35)36)31-29(37)38-18-25-23-8-4-2-6-21(23)22-7-3-5-9-24(22)25/h2-11,17,25-26H,12-16,18H2,1H3,(H,31,37)(H,35,36)/t26-/m0/s1.

What are the key properties of (2S)-3-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

(2S)-3-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 514.58 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 170451425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).