ethyl 3-[[2-(4-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]propanoate

C29H39N3O7 — CID 18212758

About ethyl 3-[[2-(4-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]propanoate

ethyl 3-[[2-(4-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]propanoate (PubChem CID 18212758) has the molecular formula C29H39N3O7 and a molecular weight of 541.65 g/mol. Its IUPAC name is ethyl 3-[[2-(4-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(4-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]propanoate
• PubChem CID: 18212758
• Molecular Formula: C29H39N3O7
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.28
• IUPAC Name: ethyl 3-[[2-(4-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C(c1ccc(O)c(C)c1)N(C)C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H39N3O7/c1-7-38-24(34)15-16-30-26(35)25(21-13-14-23(33)19(2)17-21)32(6)27(36)22(18-20-11-9-8-10-12-20)31-28(37)39-29(3,4)5/h8-14,17,22,25,33H,7,15-16,18H2,1-6H3,(H,30,35)(H,31,37)
• InChIKey: RBKHDRSUMKMEDH-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(4-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-(4-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]propanoate (CID 18212758) is ethyl 3-[[2-(4-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-(4-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-(4-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1ccc(O)c(C)c1)N(C)C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of ethyl 3-[[2-(4-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]propanoate?

The InChIKey is RBKHDRSUMKMEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O7/c1-7-38-24(34)15-16-30-26(35)25(21-13-14-23(33)19(2)17-21)32(6)27(36)22(18-20-11-9-8-10-12-20)31-28(37)39-29(3,4)5/h8-14,17,22,25,33H,7,15-16,18H2,1-6H3,(H,30,35)(H,31,37).

What are the key properties of ethyl 3-[[2-(4-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]propanoate?

ethyl 3-[[2-(4-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]propanoate has a molecular weight of 541.65 g/mol, XLogP of 3.41, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-(4-hydroxy-3-methylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 18212758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).