tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate

C26H43N3O8 — CID 164668953

About tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate

tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate (PubChem CID 164668953) has the molecular formula C26H43N3O8 and a molecular weight of 525.64 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate
• PubChem CID: 164668953
• Molecular Formula: C26H43N3O8
• Molecular Weight: 525.64 g/mol
• Exact Mass: 525.31
• IUPAC Name: tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate
• SMILES: C=C(C)C(=O)NCCCC[C@H](NC(=O)[C@H](COC(=O)C(=C)C)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H43N3O8/c1-16(2)20(30)27-14-12-11-13-18(23(33)36-25(5,6)7)28-21(31)19(15-35-22(32)17(3)4)29-24(34)37-26(8,9)10/h18-19H,1,3,11-15H2,2,4-10H3,(H,27,30)(H,28,31)(H,29,34)/t18-,19-/m0/s1
• InChIKey: SFEJLQZOMUUDLU-OALUTQOASA-N
• XLogP: 2.69
• TPSA: 149.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.64
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate?

The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate (CID 164668953) is tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate?

The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate is C=C(C)C(=O)NCCCC[C@H](NC(=O)[C@H](COC(=O)C(=C)C)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate?

The InChIKey is SFEJLQZOMUUDLU-OALUTQOASA-N. The full InChI is InChI=1S/C26H43N3O8/c1-16(2)20(30)27-14-12-11-13-18(23(33)36-25(5,6)7)28-21(31)19(15-35-22(32)17(3)4)29-24(34)37-26(8,9)10/h18-19H,1,3,11-15H2,2,4-10H3,(H,27,30)(H,28,31)(H,29,34)/t18-,19-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate?

tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate has a molecular weight of 525.64 g/mol, XLogP of 2.69, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate is sourced from PubChem (CID 164668953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).