tert-butyl 2-[[2-(4-ethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate

C32H45N3O6S — CID 18055145

About tert-butyl 2-[[2-(4-ethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-(4-ethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18055145) has the molecular formula C32H45N3O6S and a molecular weight of 599.79 g/mol. Its IUPAC name is tert-butyl 2-[[2-(4-ethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(4-ethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18055145
• Molecular Formula: C32H45N3O6S
• Molecular Weight: 599.79 g/mol
• Exact Mass: 599.30
• IUPAC Name: tert-butyl 2-[[2-(4-ethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate
• SMILES: CCc1ccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(C)C(=O)C(CS)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C32H45N3O6S/c1-9-21-15-17-23(18-16-21)26(35(8)28(37)25(20-42)34-30(39)41-32(5,6)7)27(36)33-24(29(38)40-31(2,3)4)19-22-13-11-10-12-14-22/h10-18,24-26,42H,9,19-20H2,1-8H3,(H,33,36)(H,34,39)
• InChIKey: QUCSVQFSANDFGY-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 114.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.79
LogP ≤ 5	4.64
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 tert-butyl 2-[[2-(4-ethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-(4-ethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate (CID 18055145) is tert-butyl 2-[[2-(4-ethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[2-(4-ethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-(4-ethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate is CCc1ccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(C)C(=O)C(CS)NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl 2-[[2-(4-ethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate?

The InChIKey is QUCSVQFSANDFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O6S/c1-9-21-15-17-23(18-16-21)26(35(8)28(37)25(20-42)34-30(39)41-32(5,6)7)27(36)33-24(29(38)40-31(2,3)4)19-22-13-11-10-12-14-22/h10-18,24-26,42H,9,19-20H2,1-8H3,(H,33,36)(H,34,39).

What are the key properties of tert-butyl 2-[[2-(4-ethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[2-(4-ethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 599.79 g/mol, XLogP of 4.64, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-(4-ethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18055145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).