ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate

C27H43N3O6S — CID 18058641

About ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate

ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate (PubChem CID 18058641) has the molecular formula C27H43N3O6S and a molecular weight of 537.72 g/mol. Its IUPAC name is ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate
• PubChem CID: 18058641
• Molecular Formula: C27H43N3O6S
• Molecular Weight: 537.72 g/mol
• Exact Mass: 537.29
• IUPAC Name: ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate
• SMILES: CCCCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccc(C)c(C)c1
• InChI: InChI=1S/C27H43N3O6S/c1-8-10-15-30(25(33)21(17-37)29-26(34)36-27(5,6)7)23(20-12-11-18(3)19(4)16-20)24(32)28-14-13-22(31)35-9-2/h11-12,16,21,23,37H,8-10,13-15,17H2,1-7H3,(H,28,32)(H,29,34)
• InChIKey: ZTYDATNKHGRHGI-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 114.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.72
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate (CID 18058641) is ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate is CCCCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccc(C)c(C)c1.

What is the InChIKey of ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate?

The InChIKey is ZTYDATNKHGRHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O6S/c1-8-10-15-30(25(33)21(17-37)29-26(34)36-27(5,6)7)23(20-12-11-18(3)19(4)16-20)24(32)28-14-13-22(31)35-9-2/h11-12,16,21,23,37H,8-10,13-15,17H2,1-7H3,(H,28,32)(H,29,34).

What are the key properties of ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate?

ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate has a molecular weight of 537.72 g/mol, XLogP of 3.87, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18058641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).