(2S)-2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid

C24H21N3O6 — CID 20575802

IUPAC(2S)-2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid
SMILESCCOc1c(N[C@@H](Cc2ccc(Oc3nc(C)cc4ccncc34)cc2)C(=O)O)c(=O)c1=O
InChIInChI=1S/C24H21N3O6/c1-3-32-22-19(20(28)21(22)29)27-18(24(30)31)11-14-4-6-16(7-5-14)33-23-17-12-25-9-8-15(17)10-13(2)26-23/h4-10,12,18,27H,3,11H2,1-2H3,(H,30,31)/t18-/m0/s1
InChIKeyUKASNWPJGRAYPQ-SFHVURJKSA-N
MW447.45 g/mol
LogP2.83
Rot. Bonds9

About (2S)-2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid

(2S)-2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid (PubChem CID 20575802) has the molecular formula C24H21N3O6 and a molecular weight of 447.45 g/mol. Its IUPAC name is (2S)-2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid
PubChem CID20575802
Molecular FormulaC24H21N3O6
Molecular Weight447.45 g/mol
Exact Mass447.14
IUPAC Name(2S)-2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid
SMILESCCOc1c(N[C@@H](Cc2ccc(Oc3nc(C)cc4ccncc34)cc2)C(=O)O)c(=O)c1=O
InChIInChI=1S/C24H21N3O6/c1-3-32-22-19(20(28)21(22)29)27-18(24(30)31)11-14-4-6-16(7-5-14)33-23-17-12-25-9-8-15(17)10-13(2)26-23/h4-10,12,18,27H,3,11H2,1-2H3,(H,30,31)/t18-/m0/s1
InChIKeyUKASNWPJGRAYPQ-SFHVURJKSA-N
XLogP2.83
TPSA127.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 52.83
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 (2S)-2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid (CID 20575802) is (2S)-2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid is CCOc1c(N[C@@H](Cc2ccc(Oc3nc(C)cc4ccncc34)cc2)C(=O)O)c(=O)c1=O.
What is the InChIKey of (2S)-2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid?
The InChIKey is UKASNWPJGRAYPQ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H21N3O6/c1-3-32-22-19(20(28)21(22)29)27-18(24(30)31)11-14-4-6-16(7-5-14)33-23-17-12-25-9-8-15(17)10-13(2)26-23/h4-10,12,18,27H,3,11H2,1-2H3,(H,30,31)/t18-/m0/s1.
What are the key properties of (2S)-2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid?
(2S)-2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid has a molecular weight of 447.45 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid is sourced from PubChem (CID 20575802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).