phenylmethoxycarbonyl (2S)-5-amino-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C25H32N2O9S — CID 87394299

About phenylmethoxycarbonyl (2S)-5-amino-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

phenylmethoxycarbonyl (2S)-5-amino-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 87394299) has the molecular formula C25H32N2O9S and a molecular weight of 536.60 g/mol. Its IUPAC name is phenylmethoxycarbonyl (2S)-5-amino-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

• Compound Name: phenylmethoxycarbonyl (2S)-5-amino-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
• PubChem CID: 87394299
• Molecular Formula: C25H32N2O9S
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.18
• IUPAC Name: phenylmethoxycarbonyl (2S)-5-amino-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
• SMILES: Cc1ccc(S(=O)(=O)OC(CN)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(=O)OCc2ccccc2)cc1
• InChI: InChI=1S/C25H32N2O9S/c1-17-10-12-20(13-11-17)37(31,32)36-19(15-26)14-21(27-23(29)35-25(2,3)4)22(28)34-24(30)33-16-18-8-6-5-7-9-18/h5-13,19,21H,14-16,26H2,1-4H3,(H,27,29)/t19?,21-/m0/s1
• InChIKey: YYFRNBJPWJWGDI-QWAKEFERSA-N
• XLogP: 3.19
• TPSA: 160.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of phenylmethoxycarbonyl (2S)-5-amino-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The IUPAC name of phenylmethoxycarbonyl (2S)-5-amino-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 87394299) is phenylmethoxycarbonyl (2S)-5-amino-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

What is the SMILES notation for phenylmethoxycarbonyl (2S)-5-amino-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The canonical SMILES for phenylmethoxycarbonyl (2S)-5-amino-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is Cc1ccc(S(=O)(=O)OC(CN)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(=O)OCc2ccccc2)cc1.

What is the InChIKey of phenylmethoxycarbonyl (2S)-5-amino-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The InChIKey is YYFRNBJPWJWGDI-QWAKEFERSA-N. The full InChI is InChI=1S/C25H32N2O9S/c1-17-10-12-20(13-11-17)37(31,32)36-19(15-26)14-21(27-23(29)35-25(2,3)4)22(28)34-24(30)33-16-18-8-6-5-7-9-18/h5-13,19,21H,14-16,26H2,1-4H3,(H,27,29)/t19?,21-/m0/s1.

What are the key properties of phenylmethoxycarbonyl (2S)-5-amino-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

phenylmethoxycarbonyl (2S)-5-amino-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 536.60 g/mol, XLogP of 3.19, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for phenylmethoxycarbonyl (2S)-5-amino-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 87394299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).