trans-(1R,2S)-2-[[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]cyclopropane-1-carboxylic acid

C31H33N3O5 — CID 178198857

About trans-(1R,2S)-2-[[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]cyclopropane-1-carboxylic acid

trans-(1R,2S)-2-[[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 178198857) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is trans-(1R,2S)-2-[[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2S)-2-[[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]cyclopropane-1-carboxylic acid
• PubChem CID: 178198857
• Molecular Formula: C31H33N3O5
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.24
• IUPAC Name: trans-(1R,2S)-2-[[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]cyclopropane-1-carboxylic acid
• SMILES: CN(Cc1ccccc1)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC[C@H]1C[C@H]1C(=O)O
• InChI: InChI=1S/C31H33N3O5/c1-34(17-20-9-3-2-4-10-20)18-28(29(35)32-16-21-15-26(21)30(36)37)33-31(38)39-19-27-24-13-7-5-11-22(24)23-12-6-8-14-25(23)27/h2-14,21,26-28H,15-19H2,1H3,(H,32,35)(H,33,38)(H,36,37)/t21-,26-,28?/m1/s1
• InChIKey: BWOCXKQLLTVSKN-IIULPJEQSA-N
• XLogP: 3.86
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-[[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]cyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2S)-2-[[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]cyclopropane-1-carboxylic acid (CID 178198857) is trans-(1R,2S)-2-[[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2S)-2-[[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2S)-2-[[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]cyclopropane-1-carboxylic acid is CN(Cc1ccccc1)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC[C@H]1C[C@H]1C(=O)O.

What is the InChIKey of trans-(1R,2S)-2-[[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]cyclopropane-1-carboxylic acid?

The InChIKey is BWOCXKQLLTVSKN-IIULPJEQSA-N. The full InChI is InChI=1S/C31H33N3O5/c1-34(17-20-9-3-2-4-10-20)18-28(29(35)32-16-21-15-26(21)30(36)37)33-31(38)39-19-27-24-13-7-5-11-22(24)23-12-6-8-14-25(23)27/h2-14,21,26-28H,15-19H2,1H3,(H,32,35)(H,33,38)(H,36,37)/t21-,26-,28?/m1/s1.

What are the key properties of trans-(1R,2S)-2-[[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]cyclopropane-1-carboxylic acid?

trans-(1R,2S)-2-[[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 527.62 g/mol, XLogP of 3.86, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-2-[[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 178198857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).