tert-butyl (5R)-5-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]carbamoylamino]-4-oxo-6-sulfanylhexanoate

C23H41N3O8S — CID 159371821

About tert-butyl (5R)-5-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]carbamoylamino]-4-oxo-6-sulfanylhexanoate

tert-butyl (5R)-5-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]carbamoylamino]-4-oxo-6-sulfanylhexanoate (PubChem CID 159371821) has the molecular formula C23H41N3O8S and a molecular weight of 519.66 g/mol. Its IUPAC name is tert-butyl (5R)-5-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]carbamoylamino]-4-oxo-6-sulfanylhexanoate.

Molecular Properties

• Compound Name: tert-butyl (5R)-5-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]carbamoylamino]-4-oxo-6-sulfanylhexanoate
• PubChem CID: 159371821
• Molecular Formula: C23H41N3O8S
• Molecular Weight: 519.66 g/mol
• Exact Mass: 519.26
• IUPAC Name: tert-butyl (5R)-5-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]carbamoylamino]-4-oxo-6-sulfanylhexanoate
• SMILES: CC(C)(C)OC(=O)CCC(=O)[C@H](CS)NC(=O)NC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C23H41N3O8S/c1-21(2,3)32-17(28)11-10-16(27)15(13-35)25-19(30)24-12-14(18(29)33-22(4,5)6)26-20(31)34-23(7,8)9/h14-15,35H,10-13H2,1-9H3,(H,26,31)(H2,24,25,30)/t14-,15-/m0/s1
• InChIKey: POYMHWVHSSJSDX-GJZGRUSLSA-N
• XLogP: 2.51
• TPSA: 149.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.66
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-5-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]carbamoylamino]-4-oxo-6-sulfanylhexanoate?

The IUPAC name of tert-butyl (5R)-5-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]carbamoylamino]-4-oxo-6-sulfanylhexanoate (CID 159371821) is tert-butyl (5R)-5-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]carbamoylamino]-4-oxo-6-sulfanylhexanoate.

What is the SMILES notation for tert-butyl (5R)-5-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]carbamoylamino]-4-oxo-6-sulfanylhexanoate?

The canonical SMILES for tert-butyl (5R)-5-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]carbamoylamino]-4-oxo-6-sulfanylhexanoate is CC(C)(C)OC(=O)CCC(=O)[C@H](CS)NC(=O)NC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (5R)-5-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]carbamoylamino]-4-oxo-6-sulfanylhexanoate?

The InChIKey is POYMHWVHSSJSDX-GJZGRUSLSA-N. The full InChI is InChI=1S/C23H41N3O8S/c1-21(2,3)32-17(28)11-10-16(27)15(13-35)25-19(30)24-12-14(18(29)33-22(4,5)6)26-20(31)34-23(7,8)9/h14-15,35H,10-13H2,1-9H3,(H,26,31)(H2,24,25,30)/t14-,15-/m0/s1.

What are the key properties of tert-butyl (5R)-5-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]carbamoylamino]-4-oxo-6-sulfanylhexanoate?

tert-butyl (5R)-5-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]carbamoylamino]-4-oxo-6-sulfanylhexanoate has a molecular weight of 519.66 g/mol, XLogP of 2.51, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5R)-5-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]carbamoylamino]-4-oxo-6-sulfanylhexanoate is sourced from PubChem (CID 159371821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).