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

C32H45N3O7 — CID 18017645

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

tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18017645) has the molecular formula C32H45N3O7 and a molecular weight of 583.73 g/mol. Its IUPAC name is tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18017645
• Molecular Formula: C32H45N3O7
• Molecular Weight: 583.73 g/mol
• Exact Mass: 583.33
• IUPAC Name: tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate
• SMILES: Cc1cc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(C(=O)CNC(=O)OC(C)(C)C)C(C)C)ccc1O
• InChI: InChI=1S/C32H45N3O7/c1-20(2)35(26(37)19-33-30(40)42-32(7,8)9)27(23-15-16-25(36)21(3)17-23)28(38)34-24(29(39)41-31(4,5)6)18-22-13-11-10-12-14-22/h10-17,20,24,27,36H,18-19H2,1-9H3,(H,33,40)(H,34,38)
• InChIKey: ANMNVNHZKXVDNV-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.73
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate (CID 18017645) is tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate is Cc1cc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(C(=O)CNC(=O)OC(C)(C)C)C(C)C)ccc1O.

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

The InChIKey is ANMNVNHZKXVDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O7/c1-20(2)35(26(37)19-33-30(40)42-32(7,8)9)27(23-15-16-25(36)21(3)17-23)28(38)34-24(29(39)41-31(4,5)6)18-22-13-11-10-12-14-22/h10-17,20,24,27,36H,18-19H2,1-9H3,(H,33,40)(H,34,38).

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

tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 583.73 g/mol, XLogP of 4.57, 10 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-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18017645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).