methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-(methanesulfonamido)propanoate

C23H24N2O7S — CID 59876659

IUPACmethyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-(methanesulfonamido)propanoate
SMILESCCOc1c(Nc2cccc(-c3ccc(C[C@H](NS(C)(=O)=O)C(=O)OC)cc3)c2)c(=O)c1=O
InChIInChI=1S/C23H24N2O7S/c1-4-32-22-19(20(26)21(22)27)24-17-7-5-6-16(13-17)15-10-8-14(9-11-15)12-18(23(28)31-2)25-33(3,29)30/h5-11,13,18,24-25H,4,12H2,1-3H3/t18-/m0/s1
InChIKeyXIXDZYDQPTWOBX-SFHVURJKSA-N
MW472.52 g/mol
LogP1.73
Rot. Bonds10

About methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-(methanesulfonamido)propanoate

methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-(methanesulfonamido)propanoate (PubChem CID 59876659) has the molecular formula C23H24N2O7S and a molecular weight of 472.52 g/mol. Its IUPAC name is methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-(methanesulfonamido)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-(methanesulfonamido)propanoate
PubChem CID59876659
Molecular FormulaC23H24N2O7S
Molecular Weight472.52 g/mol
Exact Mass472.13
IUPAC Namemethyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-(methanesulfonamido)propanoate
SMILESCCOc1c(Nc2cccc(-c3ccc(C[C@H](NS(C)(=O)=O)C(=O)OC)cc3)c2)c(=O)c1=O
InChIInChI=1S/C23H24N2O7S/c1-4-32-22-19(20(26)21(22)27)24-17-7-5-6-16(13-17)15-10-8-14(9-11-15)12-18(23(28)31-2)25-33(3,29)30/h5-11,13,18,24-25H,4,12H2,1-3H3/t18-/m0/s1
InChIKeyXIXDZYDQPTWOBX-SFHVURJKSA-N
XLogP1.73
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-(methanesulfonamido)propanoate?
The IUPAC name of methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-(methanesulfonamido)propanoate (CID 59876659) is methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-(methanesulfonamido)propanoate.
What is the SMILES notation for methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-(methanesulfonamido)propanoate?
The canonical SMILES for methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-(methanesulfonamido)propanoate is CCOc1c(Nc2cccc(-c3ccc(C[C@H](NS(C)(=O)=O)C(=O)OC)cc3)c2)c(=O)c1=O.
What is the InChIKey of methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-(methanesulfonamido)propanoate?
The InChIKey is XIXDZYDQPTWOBX-SFHVURJKSA-N. The full InChI is InChI=1S/C23H24N2O7S/c1-4-32-22-19(20(26)21(22)27)24-17-7-5-6-16(13-17)15-10-8-14(9-11-15)12-18(23(28)31-2)25-33(3,29)30/h5-11,13,18,24-25H,4,12H2,1-3H3/t18-/m0/s1.
What are the key properties of methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-(methanesulfonamido)propanoate?
methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-(methanesulfonamido)propanoate has a molecular weight of 472.52 g/mol, XLogP of 1.73, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-(methanesulfonamido)propanoate is sourced from PubChem (CID 59876659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).