tert-butyl (2S)-2-[[(2R)-2-acetamido-2-methyl-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate

C30H41N3O6 — CID 10324992

About tert-butyl (2S)-2-[[(2R)-2-acetamido-2-methyl-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate

tert-butyl (2S)-2-[[(2R)-2-acetamido-2-methyl-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 10324992) has the molecular formula C30H41N3O6 and a molecular weight of 539.67 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2R)-2-acetamido-2-methyl-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(2R)-2-acetamido-2-methyl-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
• PubChem CID: 10324992
• Molecular Formula: C30H41N3O6
• Molecular Weight: 539.67 g/mol
• Exact Mass: 539.30
• IUPAC Name: tert-butyl (2S)-2-[[(2R)-2-acetamido-2-methyl-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
• SMILES: CC(=O)N[C@](C)(Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H41N3O6/c1-22(34)33-30(5,20-23-14-8-6-9-15-23)27(36)32-25(26(35)39-29(2,3)4)18-12-13-19-31-28(37)38-21-24-16-10-7-11-17-24/h6-11,14-17,25H,12-13,18-21H2,1-5H3,(H,31,37)(H,32,36)(H,33,34)/t25-,30+/m0/s1
• InChIKey: YXSPHOFVWDSXGN-SETSBSEESA-N
• XLogP: 4.05
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.67
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2R)-2-acetamido-2-methyl-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?

The IUPAC name of tert-butyl (2S)-2-[[(2R)-2-acetamido-2-methyl-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate (CID 10324992) is tert-butyl (2S)-2-[[(2R)-2-acetamido-2-methyl-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[(2R)-2-acetamido-2-methyl-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?

The canonical SMILES for tert-butyl (2S)-2-[[(2R)-2-acetamido-2-methyl-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate is CC(=O)N[C@](C)(Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[[(2R)-2-acetamido-2-methyl-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?

The InChIKey is YXSPHOFVWDSXGN-SETSBSEESA-N. The full InChI is InChI=1S/C30H41N3O6/c1-22(34)33-30(5,20-23-14-8-6-9-15-23)27(36)32-25(26(35)39-29(2,3)4)18-12-13-19-31-28(37)38-21-24-16-10-7-11-17-24/h6-11,14-17,25H,12-13,18-21H2,1-5H3,(H,31,37)(H,32,36)(H,33,34)/t25-,30+/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[(2R)-2-acetamido-2-methyl-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?

tert-butyl (2S)-2-[[(2R)-2-acetamido-2-methyl-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 539.67 g/mol, XLogP of 4.05, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(2R)-2-acetamido-2-methyl-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 10324992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).