tert-butyl 2-[[2-(3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate

C33H45N3O6S — CID 18056180

About tert-butyl 2-[[2-(3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-(3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18056180) has the molecular formula C33H45N3O6S and a molecular weight of 611.81 g/mol. Its IUPAC name is tert-butyl 2-[[2-(3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18056180
• Molecular Formula: C33H45N3O6S
• Molecular Weight: 611.81 g/mol
• Exact Mass: 611.30
• IUPAC Name: tert-butyl 2-[[2-(3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate
• SMILES: C=CCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cccc(C)c1
• InChI: InChI=1S/C33H45N3O6S/c1-9-18-36(29(38)26(21-43)35-31(40)42-33(6,7)8)27(24-17-13-14-22(2)19-24)28(37)34-25(30(39)41-32(3,4)5)20-23-15-11-10-12-16-23/h9-17,19,25-27,43H,1,18,20-21H2,2-8H3,(H,34,37)(H,35,40)
• InChIKey: BDPZBODETZVCIL-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 114.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.81
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-(3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate (CID 18056180) is tert-butyl 2-[[2-(3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[2-(3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-(3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate is C=CCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cccc(C)c1.

What is the InChIKey of tert-butyl 2-[[2-(3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate?

The InChIKey is BDPZBODETZVCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N3O6S/c1-9-18-36(29(38)26(21-43)35-31(40)42-33(6,7)8)27(24-17-13-14-22(2)19-24)28(37)34-25(30(39)41-32(3,4)5)20-23-15-11-10-12-16-23/h9-17,19,25-27,43H,1,18,20-21H2,2-8H3,(H,34,37)(H,35,40).

What are the key properties of tert-butyl 2-[[2-(3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[2-(3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 611.81 g/mol, XLogP of 4.94, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-(3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18056180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).