ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-propan-2-ylamino]acetyl]amino]propanoate

C27H43N3O7S — CID 18028956

About ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-propan-2-ylamino]acetyl]amino]propanoate

ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-propan-2-ylamino]acetyl]amino]propanoate (PubChem CID 18028956) has the molecular formula C27H43N3O7S and a molecular weight of 553.72 g/mol. Its IUPAC name is ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-propan-2-ylamino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-propan-2-ylamino]acetyl]amino]propanoate
• PubChem CID: 18028956
• Molecular Formula: C27H43N3O7S
• Molecular Weight: 553.72 g/mol
• Exact Mass: 553.28
• IUPAC Name: ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-propan-2-ylamino]acetyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C(c1cccc(C)c1O)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C27H43N3O7S/c1-9-36-21(31)13-15-28-24(33)22(19-12-10-11-18(4)23(19)32)30(17(2)3)25(34)20(14-16-38-8)29-26(35)37-27(5,6)7/h10-12,17,20,22,32H,9,13-16H2,1-8H3,(H,28,33)(H,29,35)
• InChIKey: VWXCGFXGIUQNHS-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.72
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-propan-2-ylamino]acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-propan-2-ylamino]acetyl]amino]propanoate (CID 18028956) is ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-propan-2-ylamino]acetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-propan-2-ylamino]acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-propan-2-ylamino]acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1cccc(C)c1O)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-propan-2-ylamino]acetyl]amino]propanoate?

The InChIKey is VWXCGFXGIUQNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O7S/c1-9-36-21(31)13-15-28-24(33)22(19-12-10-11-18(4)23(19)32)30(17(2)3)25(34)20(14-16-38-8)29-26(35)37-27(5,6)7/h10-12,17,20,22,32H,9,13-16H2,1-8H3,(H,28,33)(H,29,35).

What are the key properties of ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-propan-2-ylamino]acetyl]amino]propanoate?

ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-propan-2-ylamino]acetyl]amino]propanoate has a molecular weight of 553.72 g/mol, XLogP of 3.69, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-propan-2-ylamino]acetyl]amino]propanoate is sourced from PubChem (CID 18028956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).