methyl 6-[[(2R)-2-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]hexanoate

C26H41N3O7 — CID 14599448

About methyl 6-[[(2R)-2-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]hexanoate

methyl 6-[[(2R)-2-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]hexanoate (PubChem CID 14599448) has the molecular formula C26H41N3O7 and a molecular weight of 507.63 g/mol. Its IUPAC name is methyl 6-[[(2R)-2-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]hexanoate.

Molecular Properties

• Compound Name: methyl 6-[[(2R)-2-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]hexanoate
• PubChem CID: 14599448
• Molecular Formula: C26H41N3O7
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.29
• IUPAC Name: methyl 6-[[(2R)-2-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]hexanoate
• SMILES: COC(=O)CCCCCNC(=O)[C@@H](C)NC(=O)C(Cc1c(C)cc(O)cc1C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H41N3O7/c1-16-13-19(30)14-17(2)20(16)15-21(29-25(34)36-26(4,5)6)24(33)28-18(3)23(32)27-12-10-8-9-11-22(31)35-7/h13-14,18,21,30H,8-12,15H2,1-7H3,(H,27,32)(H,28,33)(H,29,34)/t18-,21?/m1/s1
• InChIKey: FBIFKJYJNLTDKR-ITUIMRKVSA-N
• XLogP: 2.80
• TPSA: 143.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(2R)-2-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]hexanoate?

The IUPAC name of methyl 6-[[(2R)-2-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]hexanoate (CID 14599448) is methyl 6-[[(2R)-2-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]hexanoate.

What is the SMILES notation for methyl 6-[[(2R)-2-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]hexanoate?

The canonical SMILES for methyl 6-[[(2R)-2-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]hexanoate is COC(=O)CCCCCNC(=O)[C@@H](C)NC(=O)C(Cc1c(C)cc(O)cc1C)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl 6-[[(2R)-2-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]hexanoate?

The InChIKey is FBIFKJYJNLTDKR-ITUIMRKVSA-N. The full InChI is InChI=1S/C26H41N3O7/c1-16-13-19(30)14-17(2)20(16)15-21(29-25(34)36-26(4,5)6)24(33)28-18(3)23(32)27-12-10-8-9-11-22(31)35-7/h13-14,18,21,30H,8-12,15H2,1-7H3,(H,27,32)(H,28,33)(H,29,34)/t18-,21?/m1/s1.

What are the key properties of methyl 6-[[(2R)-2-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]hexanoate?

methyl 6-[[(2R)-2-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]hexanoate has a molecular weight of 507.63 g/mol, XLogP of 2.80, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[(2R)-2-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]hexanoate is sourced from PubChem (CID 14599448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).