ethyl 3-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-phenylacetyl]amino]propanoate

C28H45N3O6S — CID 18059841

About ethyl 3-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-phenylacetyl]amino]propanoate

ethyl 3-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-phenylacetyl]amino]propanoate (PubChem CID 18059841) has the molecular formula C28H45N3O6S and a molecular weight of 551.75 g/mol. Its IUPAC name is ethyl 3-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-phenylacetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-phenylacetyl]amino]propanoate
• PubChem CID: 18059841
• Molecular Formula: C28H45N3O6S
• Molecular Weight: 551.75 g/mol
• Exact Mass: 551.30
• IUPAC Name: ethyl 3-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-phenylacetyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C(c1ccccc1)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C)CCC(C)C
• InChI: InChI=1S/C28H45N3O6S/c1-8-36-23(32)16-17-29-25(33)24(21-12-10-9-11-13-21)31(20(4)15-14-19(2)3)26(34)22(18-38)30-27(35)37-28(5,6)7/h9-13,19-20,22,24,38H,8,14-18H2,1-7H3,(H,29,33)(H,30,35)
• InChIKey: HOTISIHVCRKFSM-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 114.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.75
LogP ≤ 5	4.27
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-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-phenylacetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-phenylacetyl]amino]propanoate (CID 18059841) is ethyl 3-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-phenylacetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-phenylacetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-phenylacetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1ccccc1)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C)CCC(C)C.

What is the InChIKey of ethyl 3-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-phenylacetyl]amino]propanoate?

The InChIKey is HOTISIHVCRKFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O6S/c1-8-36-23(32)16-17-29-25(33)24(21-12-10-9-11-13-21)31(20(4)15-14-19(2)3)26(34)22(18-38)30-27(35)37-28(5,6)7/h9-13,19-20,22,24,38H,8,14-18H2,1-7H3,(H,29,33)(H,30,35).

What are the key properties of ethyl 3-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-phenylacetyl]amino]propanoate?

ethyl 3-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-phenylacetyl]amino]propanoate has a molecular weight of 551.75 g/mol, XLogP of 4.27, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-phenylacetyl]amino]propanoate is sourced from PubChem (CID 18059841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).