[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl] 2-methylprop-2-enoate

C25H36N2O7 — CID 101072328

About [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl] 2-methylprop-2-enoate

[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl] 2-methylprop-2-enoate (PubChem CID 101072328) has the molecular formula C25H36N2O7 and a molecular weight of 476.57 g/mol. Its IUPAC name is [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl] 2-methylprop-2-enoate
• PubChem CID: 101072328
• Molecular Formula: C25H36N2O7
• Molecular Weight: 476.57 g/mol
• Exact Mass: 476.25
• IUPAC Name: [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H36N2O7/c1-16(2)21(29)32-15-19(27-23(31)34-25(6,7)8)20(28)26-18(22(30)33-24(3,4)5)14-17-12-10-9-11-13-17/h9-13,18-19H,1,14-15H2,2-8H3,(H,26,28)(H,27,31)/t18-,19-/m0/s1
• InChIKey: QZBKTNYJXOEGRE-OALUTQOASA-N
• XLogP: 3.07
• TPSA: 120.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.57
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl] 2-methylprop-2-enoate?

The IUPAC name of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl] 2-methylprop-2-enoate (CID 101072328) is [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl] 2-methylprop-2-enoate.

What is the SMILES notation for [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl] 2-methylprop-2-enoate?

The canonical SMILES for [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C.

What is the InChIKey of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl] 2-methylprop-2-enoate?

The InChIKey is QZBKTNYJXOEGRE-OALUTQOASA-N. The full InChI is InChI=1S/C25H36N2O7/c1-16(2)21(29)32-15-19(27-23(31)34-25(6,7)8)20(28)26-18(22(30)33-24(3,4)5)14-17-12-10-9-11-13-17/h9-13,18-19H,1,14-15H2,2-8H3,(H,26,28)(H,27,31)/t18-,19-/m0/s1.

What are the key properties of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl] 2-methylprop-2-enoate?

[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl] 2-methylprop-2-enoate has a molecular weight of 476.57 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 101072328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).