methyl (3S)-4-[[1-(benzylamino)-2-methyl-1-oxopropan-2-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

C28H36FN3O6 — CID 162662529

About methyl (3S)-4-[[1-(benzylamino)-2-methyl-1-oxopropan-2-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

methyl (3S)-4-[[1-(benzylamino)-2-methyl-1-oxopropan-2-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 162662529) has the molecular formula C28H36FN3O6 and a molecular weight of 529.61 g/mol. Its IUPAC name is methyl (3S)-4-[[1-(benzylamino)-2-methyl-1-oxopropan-2-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl (3S)-4-[[1-(benzylamino)-2-methyl-1-oxopropan-2-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
• PubChem CID: 162662529
• Molecular Formula: C28H36FN3O6
• Molecular Weight: 529.61 g/mol
• Exact Mass: 529.26
• IUPAC Name: methyl (3S)-4-[[1-(benzylamino)-2-methyl-1-oxopropan-2-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
• SMILES: COC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N(Cc1ccc(F)cc1)C(C)(C)C(=O)NCc1ccccc1
• InChI: InChI=1S/C28H36FN3O6/c1-27(2,3)38-26(36)31-22(16-23(33)37-6)24(34)32(18-20-12-14-21(29)15-13-20)28(4,5)25(35)30-17-19-10-8-7-9-11-19/h7-15,22H,16-18H2,1-6H3,(H,30,35)(H,31,36)/t22-/m0/s1
• InChIKey: YSHVQMOYNSMMCE-QFIPXVFZSA-N
• XLogP: 3.71
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.61
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-[[1-(benzylamino)-2-methyl-1-oxopropan-2-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?

The IUPAC name of methyl (3S)-4-[[1-(benzylamino)-2-methyl-1-oxopropan-2-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 162662529) is methyl (3S)-4-[[1-(benzylamino)-2-methyl-1-oxopropan-2-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

What is the SMILES notation for methyl (3S)-4-[[1-(benzylamino)-2-methyl-1-oxopropan-2-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?

The canonical SMILES for methyl (3S)-4-[[1-(benzylamino)-2-methyl-1-oxopropan-2-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is COC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N(Cc1ccc(F)cc1)C(C)(C)C(=O)NCc1ccccc1.

What is the InChIKey of methyl (3S)-4-[[1-(benzylamino)-2-methyl-1-oxopropan-2-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?

The InChIKey is YSHVQMOYNSMMCE-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H36FN3O6/c1-27(2,3)38-26(36)31-22(16-23(33)37-6)24(34)32(18-20-12-14-21(29)15-13-20)28(4,5)25(35)30-17-19-10-8-7-9-11-19/h7-15,22H,16-18H2,1-6H3,(H,30,35)(H,31,36)/t22-/m0/s1.

What are the key properties of methyl (3S)-4-[[1-(benzylamino)-2-methyl-1-oxopropan-2-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?

methyl (3S)-4-[[1-(benzylamino)-2-methyl-1-oxopropan-2-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 529.61 g/mol, XLogP of 3.71, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-4-[[1-(benzylamino)-2-methyl-1-oxopropan-2-yl]-[(4-fluorophenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 162662529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).