amino 4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]ethyl]benzenesulfonate

C27H34N4O6S2 — CID 174635222

About amino 4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]ethyl]benzenesulfonate

amino 4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]ethyl]benzenesulfonate (PubChem CID 174635222) has the molecular formula C27H34N4O6S2 and a molecular weight of 574.73 g/mol. Its IUPAC name is amino 4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]ethyl]benzenesulfonate.

Molecular Properties

• Compound Name: amino 4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]ethyl]benzenesulfonate
• PubChem CID: 174635222
• Molecular Formula: C27H34N4O6S2
• Molecular Weight: 574.73 g/mol
• Exact Mass: 574.19
• IUPAC Name: amino 4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]ethyl]benzenesulfonate
• SMILES: CCc1csc([C@H](Cc2ccc(S(=O)(=O)ON)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C27H34N4O6S2/c1-5-20-17-38-25(29-20)23(16-19-11-13-21(14-12-19)39(34,35)37-28)30-24(32)22(15-18-9-7-6-8-10-18)31-26(33)36-27(2,3)4/h6-14,17,22-23H,5,15-16,28H2,1-4H3,(H,30,32)(H,31,33)/t22-,23-/m0/s1
• InChIKey: BSWKJICTIDQMJX-GOTSBHOMSA-N
• XLogP: 3.82
• TPSA: 149.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.73
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of amino 4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]ethyl]benzenesulfonate?

The IUPAC name of amino 4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]ethyl]benzenesulfonate (CID 174635222) is amino 4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]ethyl]benzenesulfonate.

What is the SMILES notation for amino 4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]ethyl]benzenesulfonate?

The canonical SMILES for amino 4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]ethyl]benzenesulfonate is CCc1csc([C@H](Cc2ccc(S(=O)(=O)ON)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)n1.

What is the InChIKey of amino 4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]ethyl]benzenesulfonate?

The InChIKey is BSWKJICTIDQMJX-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H34N4O6S2/c1-5-20-17-38-25(29-20)23(16-19-11-13-21(14-12-19)39(34,35)37-28)30-24(32)22(15-18-9-7-6-8-10-18)31-26(33)36-27(2,3)4/h6-14,17,22-23H,5,15-16,28H2,1-4H3,(H,30,32)(H,31,33)/t22-,23-/m0/s1.

What are the key properties of amino 4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]ethyl]benzenesulfonate?

amino 4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]ethyl]benzenesulfonate has a molecular weight of 574.73 g/mol, XLogP of 3.82, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for amino 4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]ethyl]benzenesulfonate is sourced from PubChem (CID 174635222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).