(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;hydrochloride

C30H33ClN2O5 — CID 169283291

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;hydrochloride

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;hydrochloride (PubChem CID 169283291) has the molecular formula C30H33ClN2O5 and a molecular weight of 537.06 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;hydrochloride
• PubChem CID: 169283291
• Molecular Formula: C30H33ClN2O5
• Molecular Weight: 537.06 g/mol
• Exact Mass: 536.21
• IUPAC Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;hydrochloride
• SMILES: Cl.O=C(N[C@@H](Cc1ccc(OCCN2CCCC2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C30H32N2O5.ClH/c33-29(34)28(19-21-11-13-22(14-12-21)36-18-17-32-15-5-6-16-32)31-30(35)37-20-27-25-9-3-1-7-23(25)24-8-2-4-10-26(24)27;/h1-4,7-14,27-28H,5-6,15-20H2,(H,31,35)(H,33,34);1H/t28-;/m0./s1
• InChIKey: XPUCODRYONSZBH-JCOPYZAKSA-N
• XLogP: 5.12
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.06
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;hydrochloride?

The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;hydrochloride (CID 169283291) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;hydrochloride.

What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;hydrochloride?

The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;hydrochloride is Cl.O=C(N[C@@H](Cc1ccc(OCCN2CCCC2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;hydrochloride?

The InChIKey is XPUCODRYONSZBH-JCOPYZAKSA-N. The full InChI is InChI=1S/C30H32N2O5.ClH/c33-29(34)28(19-21-11-13-22(14-12-21)36-18-17-32-15-5-6-16-32)31-30(35)37-20-27-25-9-3-1-7-23(25)24-8-2-4-10-26(24)27;/h1-4,7-14,27-28H,5-6,15-20H2,(H,31,35)(H,33,34);1H/t28-;/m0./s1.

What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;hydrochloride?

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;hydrochloride has a molecular weight of 537.06 g/mol, XLogP of 5.12, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 169283291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).