2-[1-[(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]-4-methylpyrrolidin-3-yl]acetic acid

C33H36N2O6 — CID 165498922

About 2-[1-[(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]-4-methylpyrrolidin-3-yl]acetic acid

2-[1-[(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]-4-methylpyrrolidin-3-yl]acetic acid (PubChem CID 165498922) has the molecular formula C33H36N2O6 and a molecular weight of 556.66 g/mol. Its IUPAC name is 2-[1-[(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]-4-methylpyrrolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]-4-methylpyrrolidin-3-yl]acetic acid
• PubChem CID: 165498922
• Molecular Formula: C33H36N2O6
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.26
• IUPAC Name: 2-[1-[(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]-4-methylpyrrolidin-3-yl]acetic acid
• SMILES: CC1CN(C(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C)OCc2ccccc2)CC1CC(=O)O
• InChI: InChI=1S/C33H36N2O6/c1-21-17-35(18-24(21)16-30(36)37)32(38)31(22(2)40-19-23-10-4-3-5-11-23)34-33(39)41-20-29-27-14-8-6-12-25(27)26-13-7-9-15-28(26)29/h3-15,21-22,24,29,31H,16-20H2,1-2H3,(H,34,39)(H,36,37)/t21?,22-,24?,31+/m0/s1
• InChIKey: VKZADHRDOMPDNA-AXPSEOFISA-N
• XLogP: 5.07
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]-4-methylpyrrolidin-3-yl]acetic acid?

The IUPAC name of 2-[1-[(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]-4-methylpyrrolidin-3-yl]acetic acid (CID 165498922) is 2-[1-[(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]-4-methylpyrrolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[1-[(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]-4-methylpyrrolidin-3-yl]acetic acid?

The canonical SMILES for 2-[1-[(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]-4-methylpyrrolidin-3-yl]acetic acid is CC1CN(C(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C)OCc2ccccc2)CC1CC(=O)O.

What is the InChIKey of 2-[1-[(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]-4-methylpyrrolidin-3-yl]acetic acid?

The InChIKey is VKZADHRDOMPDNA-AXPSEOFISA-N. The full InChI is InChI=1S/C33H36N2O6/c1-21-17-35(18-24(21)16-30(36)37)32(38)31(22(2)40-19-23-10-4-3-5-11-23)34-33(39)41-20-29-27-14-8-6-12-25(27)26-13-7-9-15-28(26)29/h3-15,21-22,24,29,31H,16-20H2,1-2H3,(H,34,39)(H,36,37)/t21?,22-,24?,31+/m0/s1.

What are the key properties of 2-[1-[(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]-4-methylpyrrolidin-3-yl]acetic acid?

2-[1-[(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]-4-methylpyrrolidin-3-yl]acetic acid has a molecular weight of 556.66 g/mol, XLogP of 5.07, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]-4-methylpyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 165498922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).