[(2S,3S)-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C23H37NO5 — CID 135199505

About [(2S,3S)-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[(2S,3S)-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 135199505) has the molecular formula C23H37NO5 and a molecular weight of 407.55 g/mol. Its IUPAC name is [(2S,3S)-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: [(2S,3S)-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 135199505
• Molecular Formula: C23H37NO5
• Molecular Weight: 407.55 g/mol
• Exact Mass: 407.27
• IUPAC Name: [(2S,3S)-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: CC(C)Oc1ccc([C@H](C(C)C)[C@H](C)OC(=O)[C@H](C)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C23H37NO5/c1-14(2)20(18-10-12-19(13-11-18)27-15(3)4)17(6)28-21(25)16(5)24-22(26)29-23(7,8)9/h10-17,20H,1-9H3,(H,24,26)/t16-,17-,20+/m0/s1
• InChIKey: CGIAVRQMLYXVBX-ABSDTBQOSA-N
• XLogP: 5.06
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.55
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of [(2S,3S)-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 135199505) is [(2S,3S)-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for [(2S,3S)-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for [(2S,3S)-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)Oc1ccc([C@H](C(C)C)[C@H](C)OC(=O)[C@H](C)NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of [(2S,3S)-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is CGIAVRQMLYXVBX-ABSDTBQOSA-N. The full InChI is InChI=1S/C23H37NO5/c1-14(2)20(18-10-12-19(13-11-18)27-15(3)4)17(6)28-21(25)16(5)24-22(26)29-23(7,8)9/h10-17,20H,1-9H3,(H,24,26)/t16-,17-,20+/m0/s1.

What are the key properties of [(2S,3S)-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

[(2S,3S)-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 407.55 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 135199505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).