ethyl 3-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]propanoate

C25H39N3O7 — CID 18034536

About ethyl 3-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]propanoate

ethyl 3-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]propanoate (PubChem CID 18034536) has the molecular formula C25H39N3O7 and a molecular weight of 493.60 g/mol. Its IUPAC name is ethyl 3-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]propanoate
• PubChem CID: 18034536
• Molecular Formula: C25H39N3O7
• Molecular Weight: 493.60 g/mol
• Exact Mass: 493.28
• IUPAC Name: ethyl 3-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C(c1ccc(C)cc1)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C25H39N3O7/c1-8-34-20(30)13-14-26-22(31)21(18-11-9-17(4)10-12-18)28(16(2)3)23(32)19(15-29)27-24(33)35-25(5,6)7/h9-12,16,19,21,29H,8,13-15H2,1-7H3,(H,26,31)(H,27,33)
• InChIKey: YCMQEJSLDSWJRA-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.60
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]propanoate (CID 18034536) is ethyl 3-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1ccc(C)cc1)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)C.

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

The InChIKey is YCMQEJSLDSWJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O7/c1-8-34-20(30)13-14-26-22(31)21(18-11-9-17(4)10-12-18)28(16(2)3)23(32)19(15-29)27-24(33)35-25(5,6)7/h9-12,16,19,21,29H,8,13-15H2,1-7H3,(H,26,31)(H,27,33).

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

ethyl 3-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]propanoate has a molecular weight of 493.60 g/mol, XLogP of 2.23, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18034536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).