(2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C30H30N2O7S — CID 87904683

IUPAC(2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCCOc1c(Nc2cccc(-c3ccc(C[C@H](NS(=O)(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)c2)c(=O)c1=O
InChIInChI=1S/C30H30N2O7S/c1-5-39-28-25(26(33)27(28)34)31-23-8-6-7-22(16-23)21-11-9-20(10-12-21)15-24(30(35)36)32-40(37,38)29-18(3)13-17(2)14-19(29)4/h6-14,16,24,31-32H,5,15H2,1-4H3,(H,35,36)/t24-/m0/s1
InChIKeyXHZQWRPYPOKCSM-DEOSSOPVSA-N
MW562.64 g/mol
LogP3.99
Rot. Bonds11

About (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

(2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 87904683) has the molecular formula C30H30N2O7S and a molecular weight of 562.64 g/mol. Its IUPAC name is (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
PubChem CID87904683
Molecular FormulaC30H30N2O7S
Molecular Weight562.64 g/mol
Exact Mass562.18
IUPAC Name(2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCCOc1c(Nc2cccc(-c3ccc(C[C@H](NS(=O)(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)c2)c(=O)c1=O
InChIInChI=1S/C30H30N2O7S/c1-5-39-28-25(26(33)27(28)34)31-23-8-6-7-22(16-23)21-11-9-20(10-12-21)15-24(30(35)36)32-40(37,38)29-18(3)13-17(2)14-19(29)4/h6-14,16,24,31-32H,5,15H2,1-4H3,(H,35,36)/t24-/m0/s1
InChIKeyXHZQWRPYPOKCSM-DEOSSOPVSA-N
XLogP3.99
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.64
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 87904683) is (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is CCOc1c(Nc2cccc(-c3ccc(C[C@H](NS(=O)(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)c2)c(=O)c1=O.
What is the InChIKey of (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is XHZQWRPYPOKCSM-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H30N2O7S/c1-5-39-28-25(26(33)27(28)34)31-23-8-6-7-22(16-23)21-11-9-20(10-12-21)15-24(30(35)36)32-40(37,38)29-18(3)13-17(2)14-19(29)4/h6-14,16,24,31-32H,5,15H2,1-4H3,(H,35,36)/t24-/m0/s1.
What are the key properties of (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
(2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 562.64 g/mol, XLogP of 3.99, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 87904683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).