ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate

C27H39N3O6S — CID 18058806

About ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate

ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate (PubChem CID 18058806) has the molecular formula C27H39N3O6S and a molecular weight of 533.69 g/mol. Its IUPAC name is ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate
• PubChem CID: 18058806
• Molecular Formula: C27H39N3O6S
• Molecular Weight: 533.69 g/mol
• Exact Mass: 533.26
• IUPAC Name: ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate
• SMILES: C#Cc1ccc(C(C(=O)NCCC(=O)OCC)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C)CC)cc1
• InChI: InChI=1S/C27H39N3O6S/c1-8-18(4)30(25(33)21(17-37)29-26(34)36-27(5,6)7)23(20-13-11-19(9-2)12-14-20)24(32)28-16-15-22(31)35-10-3/h2,11-14,18,21,23,37H,8,10,15-17H2,1,3-7H3,(H,28,32)(H,29,34)
• InChIKey: XRIXAZHBXYXVOK-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 114.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.69
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate (CID 18058806) is ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate is C#Cc1ccc(C(C(=O)NCCC(=O)OCC)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C)CC)cc1.

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

The InChIKey is XRIXAZHBXYXVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O6S/c1-8-18(4)30(25(33)21(17-37)29-26(34)36-27(5,6)7)23(20-13-11-19(9-2)12-14-20)24(32)28-16-15-22(31)35-10-3/h2,11-14,18,21,23,37H,8,10,15-17H2,1,3-7H3,(H,28,32)(H,29,34).

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

ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate has a molecular weight of 533.69 g/mol, XLogP of 3.23, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18058806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).