cis-(1R,2S)-2-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-methylbutanoyl]amino]cyclohexane-1-carboxylic acid

C28H34N2O5 — CID 178198609

About cis-(1R,2S)-2-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-methylbutanoyl]amino]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-methylbutanoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 178198609) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-methylbutanoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,2S)-2-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-methylbutanoyl]amino]cyclohexane-1-carboxylic acid
• PubChem CID: 178198609
• Molecular Formula: C28H34N2O5
• Molecular Weight: 478.59 g/mol
• Exact Mass: 478.25
• IUPAC Name: cis-(1R,2S)-2-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-methylbutanoyl]amino]cyclohexane-1-carboxylic acid
• SMILES: CC(C)C(CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H]1CCCC[C@H]1C(=O)O
• InChI: InChI=1S/C28H34N2O5/c1-17(2)23(26(31)30-25-14-8-7-13-22(25)27(32)33)15-29-28(34)35-16-24-20-11-5-3-9-18(20)19-10-4-6-12-21(19)24/h3-6,9-12,17,22-25H,7-8,13-16H2,1-2H3,(H,29,34)(H,30,31)(H,32,33)/t22-,23?,25+/m1/s1
• InChIKey: SFJUMBKXMRPOKN-XOTJBQCQSA-N
• XLogP: 4.56
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.59
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-methylbutanoyl]amino]cyclohexane-1-carboxylic acid?

The IUPAC name of cis-(1R,2S)-2-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-methylbutanoyl]amino]cyclohexane-1-carboxylic acid (CID 178198609) is cis-(1R,2S)-2-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-methylbutanoyl]amino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,2S)-2-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-methylbutanoyl]amino]cyclohexane-1-carboxylic acid?

The canonical SMILES for cis-(1R,2S)-2-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-methylbutanoyl]amino]cyclohexane-1-carboxylic acid is CC(C)C(CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H]1CCCC[C@H]1C(=O)O.

What is the InChIKey of cis-(1R,2S)-2-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-methylbutanoyl]amino]cyclohexane-1-carboxylic acid?

The InChIKey is SFJUMBKXMRPOKN-XOTJBQCQSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-17(2)23(26(31)30-25-14-8-7-13-22(25)27(32)33)15-29-28(34)35-16-24-20-11-5-3-9-18(20)19-10-4-6-12-21(19)24/h3-6,9-12,17,22-25H,7-8,13-16H2,1-2H3,(H,29,34)(H,30,31)(H,32,33)/t22-,23?,25+/m1/s1.

What are the key properties of cis-(1R,2S)-2-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-methylbutanoyl]amino]cyclohexane-1-carboxylic acid?

cis-(1R,2S)-2-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-methylbutanoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 478.59 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2S)-2-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-methylbutanoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 178198609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).