(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C28H36N2O6 — CID 172994731

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 172994731) has the molecular formula C28H36N2O6 and a molecular weight of 496.60 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• PubChem CID: 172994731
• Molecular Formula: C28H36N2O6
• Molecular Weight: 496.60 g/mol
• Exact Mass: 496.26
• IUPAC Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• SMILES: CC(C)(C)OC(=O)NCCCC(C)(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
• InChI: InChI=1S/C28H36N2O6/c1-27(2,3)36-25(33)29-16-10-15-28(4,5)23(24(31)32)30-26(34)35-17-22-20-13-8-6-11-18(20)19-12-7-9-14-21(19)22/h6-9,11-14,22-23H,10,15-17H2,1-5H3,(H,29,33)(H,30,34)(H,31,32)/t23-/m1/s1
• InChIKey: UICPPPCPVIGSEQ-HSZRJFAPSA-N
• XLogP: 5.31
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.60
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 172994731) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CC(C)(C)OC(=O)NCCCC(C)(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.

What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The InChIKey is UICPPPCPVIGSEQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H36N2O6/c1-27(2,3)36-25(33)29-16-10-15-28(4,5)23(24(31)32)30-26(34)35-17-22-20-13-8-6-11-18(20)19-12-7-9-14-21(19)22/h6-9,11-14,22-23H,10,15-17H2,1-5H3,(H,29,33)(H,30,34)(H,31,32)/t23-/m1/s1.

What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 496.60 g/mol, XLogP of 5.31, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 172994731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).