tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate

C33H47N3O7 — CID 18034535

About tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18034535) has the molecular formula C33H47N3O7 and a molecular weight of 597.75 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18034535
• Molecular Formula: C33H47N3O7
• Molecular Weight: 597.75 g/mol
• Exact Mass: 597.34
• IUPAC Name: tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate
• SMILES: Cc1ccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)C)cc1
• InChI: InChI=1S/C33H47N3O7/c1-21(2)36(29(39)26(20-37)35-31(41)43-33(7,8)9)27(24-17-15-22(3)16-18-24)28(38)34-25(30(40)42-32(4,5)6)19-23-13-11-10-12-14-23/h10-18,21,25-27,37H,19-20H2,1-9H3,(H,34,38)(H,35,41)
• InChIKey: UCZAYLXHMVHNFV-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.75
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate (CID 18034535) is tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate is Cc1ccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)C)cc1.

What is the InChIKey of tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate?

The InChIKey is UCZAYLXHMVHNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N3O7/c1-21(2)36(29(39)26(20-37)35-31(41)43-33(7,8)9)27(24-17-15-22(3)16-18-24)28(38)34-25(30(40)42-32(4,5)6)19-23-13-11-10-12-14-23/h10-18,21,25-27,37H,19-20H2,1-9H3,(H,34,38)(H,35,41).

What are the key properties of tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 597.75 g/mol, XLogP of 4.23, 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-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18034535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).