(2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]propanoic acid

C24H24Cl2N2O5 — CID 23562835

IUPAC(2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]propanoic acid
SMILESCCN(CC)c1c(N[C@@H](Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)C(=O)O)c(=O)c1=O
InChIInChI=1S/C24H24Cl2N2O5/c1-3-28(4-2)21-20(22(29)23(21)30)27-19(24(31)32)12-14-8-10-15(11-9-14)33-13-16-17(25)6-5-7-18(16)26/h5-11,19,27H,3-4,12-13H2,1-2H3,(H,31,32)/t19-/m0/s1
InChIKeyYABULYXZYIELHO-IBGZPJMESA-N
MW491.37 g/mol
LogP4.12
Rot. Bonds11

About (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]propanoic acid

(2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]propanoic acid (PubChem CID 23562835) has the molecular formula C24H24Cl2N2O5 and a molecular weight of 491.37 g/mol. Its IUPAC name is (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]propanoic acid
PubChem CID23562835
Molecular FormulaC24H24Cl2N2O5
Molecular Weight491.37 g/mol
Exact Mass490.11
IUPAC Name(2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]propanoic acid
SMILESCCN(CC)c1c(N[C@@H](Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)C(=O)O)c(=O)c1=O
InChIInChI=1S/C24H24Cl2N2O5/c1-3-28(4-2)21-20(22(29)23(21)30)27-19(24(31)32)12-14-8-10-15(11-9-14)33-13-16-17(25)6-5-7-18(16)26/h5-11,19,27H,3-4,12-13H2,1-2H3,(H,31,32)/t19-/m0/s1
InChIKeyYABULYXZYIELHO-IBGZPJMESA-N
XLogP4.12
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.37
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]propanoic acid (CID 23562835) is (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]propanoic acid is CCN(CC)c1c(N[C@@H](Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)C(=O)O)c(=O)c1=O.
What is the InChIKey of (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]propanoic acid?
The InChIKey is YABULYXZYIELHO-IBGZPJMESA-N. The full InChI is InChI=1S/C24H24Cl2N2O5/c1-3-28(4-2)21-20(22(29)23(21)30)27-19(24(31)32)12-14-8-10-15(11-9-14)33-13-16-17(25)6-5-7-18(16)26/h5-11,19,27H,3-4,12-13H2,1-2H3,(H,31,32)/t19-/m0/s1.
What are the key properties of (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]propanoic acid?
(2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]propanoic acid has a molecular weight of 491.37 g/mol, XLogP of 4.12, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]propanoic acid is sourced from PubChem (CID 23562835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).