trans-(1R,2S)-2-[[[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-methylhexanoyl]amino]methyl]cyclopropane-1-carboxylic acid

C28H34N2O5 — CID 178195744

About trans-(1R,2S)-2-[[[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-methylhexanoyl]amino]methyl]cyclopropane-1-carboxylic acid

trans-(1R,2S)-2-[[[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-methylhexanoyl]amino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 178195744) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is trans-(1R,2S)-2-[[[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-methylhexanoyl]amino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2S)-2-[[[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-methylhexanoyl]amino]methyl]cyclopropane-1-carboxylic acid
• PubChem CID: 178195744
• Molecular Formula: C28H34N2O5
• Molecular Weight: 478.59 g/mol
• Exact Mass: 478.25
• IUPAC Name: trans-(1R,2S)-2-[[[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-methylhexanoyl]amino]methyl]cyclopropane-1-carboxylic acid
• SMILES: CC(C)C[C@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)CC(=O)NC[C@H]1C[C@H]1C(=O)O
• InChI: InChI=1S/C28H34N2O5/c1-17(2)11-18(12-26(31)29-15-19-13-24(19)27(32)33)14-30-28(34)35-16-25-22-9-5-3-7-20(22)21-8-4-6-10-23(21)25/h3-10,17-19,24-25H,11-16H2,1-2H3,(H,29,31)(H,30,34)(H,32,33)/t18-,19+,24+/m0/s1
• InChIKey: IKLNWUYNBHIRQR-XLNZFTOWSA-N
• XLogP: 4.41
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.59
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-[[[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-methylhexanoyl]amino]methyl]cyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2S)-2-[[[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-methylhexanoyl]amino]methyl]cyclopropane-1-carboxylic acid (CID 178195744) is trans-(1R,2S)-2-[[[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-methylhexanoyl]amino]methyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2S)-2-[[[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-methylhexanoyl]amino]methyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2S)-2-[[[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-methylhexanoyl]amino]methyl]cyclopropane-1-carboxylic acid is CC(C)C[C@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)CC(=O)NC[C@H]1C[C@H]1C(=O)O.

What is the InChIKey of trans-(1R,2S)-2-[[[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-methylhexanoyl]amino]methyl]cyclopropane-1-carboxylic acid?

The InChIKey is IKLNWUYNBHIRQR-XLNZFTOWSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-17(2)11-18(12-26(31)29-15-19-13-24(19)27(32)33)14-30-28(34)35-16-25-22-9-5-3-7-20(22)21-8-4-6-10-23(21)25/h3-10,17-19,24-25H,11-16H2,1-2H3,(H,29,31)(H,30,34)(H,32,33)/t18-,19+,24+/m0/s1.

What are the key properties of trans-(1R,2S)-2-[[[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-methylhexanoyl]amino]methyl]cyclopropane-1-carboxylic acid?

trans-(1R,2S)-2-[[[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-methylhexanoyl]amino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 478.59 g/mol, XLogP of 4.41, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-2-[[[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-methylhexanoyl]amino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 178195744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).