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

C25H30N4O6S2 — CID 174692241

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

amino 4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]benzenesulfonate (PubChem CID 174692241) has the molecular formula C25H30N4O6S2 and a molecular weight of 546.67 g/mol. Its IUPAC name is amino 4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]benzenesulfonate.

Molecular Properties

• Compound Name: amino 4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]benzenesulfonate
• PubChem CID: 174692241
• Molecular Formula: C25H30N4O6S2
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.16
• IUPAC Name: amino 4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]benzenesulfonate
• SMILES: COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(S(=O)(=O)ON)cc1)c1csc(C(C)C)n1
• InChI: InChI=1S/C25H30N4O6S2/c1-16(2)24-28-22(15-36-24)20(13-18-9-11-19(12-10-18)37(32,33)35-26)27-23(30)21(29-25(31)34-3)14-17-7-5-4-6-8-17/h4-12,15-16,20-21H,13-14,26H2,1-3H3,(H,27,30)(H,29,31)/t20-,21-/m0/s1
• InChIKey: DWJVMEHOHUXVDL-SFTDATJTSA-N
• XLogP: 3.21
• TPSA: 149.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	3.21
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-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]benzenesulfonate?

The IUPAC name of amino 4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]benzenesulfonate (CID 174692241) is amino 4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]benzenesulfonate.

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

The canonical SMILES for amino 4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]benzenesulfonate is COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(S(=O)(=O)ON)cc1)c1csc(C(C)C)n1.

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

The InChIKey is DWJVMEHOHUXVDL-SFTDATJTSA-N. The full InChI is InChI=1S/C25H30N4O6S2/c1-16(2)24-28-22(15-36-24)20(13-18-9-11-19(12-10-18)37(32,33)35-26)27-23(30)21(29-25(31)34-3)14-17-7-5-4-6-8-17/h4-12,15-16,20-21H,13-14,26H2,1-3H3,(H,27,30)(H,29,31)/t20-,21-/m0/s1.

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

amino 4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]benzenesulfonate has a molecular weight of 546.67 g/mol, XLogP of 3.21, 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-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]benzenesulfonate is sourced from PubChem (CID 174692241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).