2-[[6-[(4-tert-butylphenyl)sulfonylamino]-5-(3-methoxyphenoxy)pyrimidin-4-yl]oxy-ethoxycarbonylamino]acetic acid

C26H30N4O9S — CID 57025505

About 2-[[6-[(4-tert-butylphenyl)sulfonylamino]-5-(3-methoxyphenoxy)pyrimidin-4-yl]oxy-ethoxycarbonylamino]acetic acid

2-[[6-[(4-tert-butylphenyl)sulfonylamino]-5-(3-methoxyphenoxy)pyrimidin-4-yl]oxy-ethoxycarbonylamino]acetic acid (PubChem CID 57025505) has the molecular formula C26H30N4O9S and a molecular weight of 574.61 g/mol. Its IUPAC name is 2-[[6-[(4-tert-butylphenyl)sulfonylamino]-5-(3-methoxyphenoxy)pyrimidin-4-yl]oxy-ethoxycarbonylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-[(4-tert-butylphenyl)sulfonylamino]-5-(3-methoxyphenoxy)pyrimidin-4-yl]oxy-ethoxycarbonylamino]acetic acid
• PubChem CID: 57025505
• Molecular Formula: C26H30N4O9S
• Molecular Weight: 574.61 g/mol
• Exact Mass: 574.17
• IUPAC Name: 2-[[6-[(4-tert-butylphenyl)sulfonylamino]-5-(3-methoxyphenoxy)pyrimidin-4-yl]oxy-ethoxycarbonylamino]acetic acid
• SMILES: CCOC(=O)N(CC(=O)O)Oc1ncnc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1cccc(OC)c1
• InChI: InChI=1S/C26H30N4O9S/c1-6-37-25(33)30(15-21(31)32)39-24-22(38-19-9-7-8-18(14-19)36-5)23(27-16-28-24)29-40(34,35)20-12-10-17(11-13-20)26(2,3)4/h7-14,16H,6,15H2,1-5H3,(H,31,32)(H,27,28,29)
• InChIKey: UMXXVCMEYNOIRJ-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 166.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.61
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(4-tert-butylphenyl)sulfonylamino]-5-(3-methoxyphenoxy)pyrimidin-4-yl]oxy-ethoxycarbonylamino]acetic acid?

The IUPAC name of 2-[[6-[(4-tert-butylphenyl)sulfonylamino]-5-(3-methoxyphenoxy)pyrimidin-4-yl]oxy-ethoxycarbonylamino]acetic acid (CID 57025505) is 2-[[6-[(4-tert-butylphenyl)sulfonylamino]-5-(3-methoxyphenoxy)pyrimidin-4-yl]oxy-ethoxycarbonylamino]acetic acid.

What is the SMILES notation for 2-[[6-[(4-tert-butylphenyl)sulfonylamino]-5-(3-methoxyphenoxy)pyrimidin-4-yl]oxy-ethoxycarbonylamino]acetic acid?

The canonical SMILES for 2-[[6-[(4-tert-butylphenyl)sulfonylamino]-5-(3-methoxyphenoxy)pyrimidin-4-yl]oxy-ethoxycarbonylamino]acetic acid is CCOC(=O)N(CC(=O)O)Oc1ncnc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1cccc(OC)c1.

What is the InChIKey of 2-[[6-[(4-tert-butylphenyl)sulfonylamino]-5-(3-methoxyphenoxy)pyrimidin-4-yl]oxy-ethoxycarbonylamino]acetic acid?

The InChIKey is UMXXVCMEYNOIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O9S/c1-6-37-25(33)30(15-21(31)32)39-24-22(38-19-9-7-8-18(14-19)36-5)23(27-16-28-24)29-40(34,35)20-12-10-17(11-13-20)26(2,3)4/h7-14,16H,6,15H2,1-5H3,(H,31,32)(H,27,28,29).

What are the key properties of 2-[[6-[(4-tert-butylphenyl)sulfonylamino]-5-(3-methoxyphenoxy)pyrimidin-4-yl]oxy-ethoxycarbonylamino]acetic acid?

2-[[6-[(4-tert-butylphenyl)sulfonylamino]-5-(3-methoxyphenoxy)pyrimidin-4-yl]oxy-ethoxycarbonylamino]acetic acid has a molecular weight of 574.61 g/mol, XLogP of 4.21, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[(4-tert-butylphenyl)sulfonylamino]-5-(3-methoxyphenoxy)pyrimidin-4-yl]oxy-ethoxycarbonylamino]acetic acid is sourced from PubChem (CID 57025505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).