[(3S)-4-ethyl-3-phenylhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C22H35NO4 — CID 135199460

About [(3S)-4-ethyl-3-phenylhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[(3S)-4-ethyl-3-phenylhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 135199460) has the molecular formula C22H35NO4 and a molecular weight of 377.53 g/mol. Its IUPAC name is [(3S)-4-ethyl-3-phenylhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: [(3S)-4-ethyl-3-phenylhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 135199460
• Molecular Formula: C22H35NO4
• Molecular Weight: 377.53 g/mol
• Exact Mass: 377.26
• IUPAC Name: [(3S)-4-ethyl-3-phenylhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: CCC(CC)[C@@H](c1ccccc1)C(C)OC(=O)[C@H](C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H35NO4/c1-8-17(9-2)19(18-13-11-10-12-14-18)16(4)26-20(24)15(3)23-21(25)27-22(5,6)7/h10-17,19H,8-9H2,1-7H3,(H,23,25)/t15-,16?,19-/m0/s1
• InChIKey: BGQXYUGYWRQTDD-QLYZIHHJSA-N
• XLogP: 5.05
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	377.53
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-ethyl-3-phenylhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of [(3S)-4-ethyl-3-phenylhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 135199460) is [(3S)-4-ethyl-3-phenylhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for [(3S)-4-ethyl-3-phenylhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for [(3S)-4-ethyl-3-phenylhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCC(CC)[C@@H](c1ccccc1)C(C)OC(=O)[C@H](C)NC(=O)OC(C)(C)C.

What is the InChIKey of [(3S)-4-ethyl-3-phenylhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is BGQXYUGYWRQTDD-QLYZIHHJSA-N. The full InChI is InChI=1S/C22H35NO4/c1-8-17(9-2)19(18-13-11-10-12-14-18)16(4)26-20(24)15(3)23-21(25)27-22(5,6)7/h10-17,19H,8-9H2,1-7H3,(H,23,25)/t15-,16?,19-/m0/s1.

What are the key properties of [(3S)-4-ethyl-3-phenylhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

[(3S)-4-ethyl-3-phenylhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 377.53 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-4-ethyl-3-phenylhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 135199460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).