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

C26H30N4O9S — CID 19432650

IUPAC2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(3-methoxyphenoxy)pyrimidin-4-yl]oxy-2-(ethoxycarbonylamino)acetic acid
SMILESCCOC(=O)NC(Oc1ncnc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1cccc(OC)c1)C(=O)O
InChIInChI=1S/C26H30N4O9S/c1-6-37-25(33)29-23(24(31)32)39-22-20(38-18-9-7-8-17(14-18)36-5)21(27-15-28-22)30-40(34,35)19-12-10-16(11-13-19)26(2,3)4/h7-15,23H,6H2,1-5H3,(H,29,33)(H,31,32)(H,27,28,30)
InChIKeyNYJACBFMUFEPID-UHFFFAOYSA-N
MW574.61 g/mol
LogP3.91
Rot. Bonds11

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

2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(3-methoxyphenoxy)pyrimidin-4-yl]oxy-2-(ethoxycarbonylamino)acetic acid (PubChem CID 19432650) 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-2-(ethoxycarbonylamino)acetic acid.

Molecular Properties

Compound Name2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(3-methoxyphenoxy)pyrimidin-4-yl]oxy-2-(ethoxycarbonylamino)acetic acid
PubChem CID19432650
Molecular FormulaC26H30N4O9S
Molecular Weight574.61 g/mol
Exact Mass574.17
IUPAC Name2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(3-methoxyphenoxy)pyrimidin-4-yl]oxy-2-(ethoxycarbonylamino)acetic acid
SMILESCCOC(=O)NC(Oc1ncnc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1cccc(OC)c1)C(=O)O
InChIInChI=1S/C26H30N4O9S/c1-6-37-25(33)29-23(24(31)32)39-22-20(38-18-9-7-8-17(14-18)36-5)21(27-15-28-22)30-40(34,35)19-12-10-16(11-13-19)26(2,3)4/h7-15,23H,6H2,1-5H3,(H,29,33)(H,31,32)(H,27,28,30)
InChIKeyNYJACBFMUFEPID-UHFFFAOYSA-N
XLogP3.91
TPSA175.27 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.61
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(3-methoxyphenoxy)pyrimidin-4-yl]oxy-2-(ethoxycarbonylamino)acetic acid?
The IUPAC name of 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(3-methoxyphenoxy)pyrimidin-4-yl]oxy-2-(ethoxycarbonylamino)acetic acid (CID 19432650) is 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(3-methoxyphenoxy)pyrimidin-4-yl]oxy-2-(ethoxycarbonylamino)acetic acid.
What is the SMILES notation for 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(3-methoxyphenoxy)pyrimidin-4-yl]oxy-2-(ethoxycarbonylamino)acetic acid?
The canonical SMILES for 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(3-methoxyphenoxy)pyrimidin-4-yl]oxy-2-(ethoxycarbonylamino)acetic acid is CCOC(=O)NC(Oc1ncnc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1cccc(OC)c1)C(=O)O.
What is the InChIKey of 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(3-methoxyphenoxy)pyrimidin-4-yl]oxy-2-(ethoxycarbonylamino)acetic acid?
The InChIKey is NYJACBFMUFEPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O9S/c1-6-37-25(33)29-23(24(31)32)39-22-20(38-18-9-7-8-17(14-18)36-5)21(27-15-28-22)30-40(34,35)19-12-10-16(11-13-19)26(2,3)4/h7-15,23H,6H2,1-5H3,(H,29,33)(H,31,32)(H,27,28,30).
What are the key properties of 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(3-methoxyphenoxy)pyrimidin-4-yl]oxy-2-(ethoxycarbonylamino)acetic acid?
2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(3-methoxyphenoxy)pyrimidin-4-yl]oxy-2-(ethoxycarbonylamino)acetic acid has a molecular weight of 574.61 g/mol, XLogP of 3.91, 11 rotatable bonds, 3 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-2-(ethoxycarbonylamino)acetic acid is sourced from PubChem (CID 19432650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).