(2S)-2-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]propanoic acid

C25H20ClN3O5 — CID 10162687

IUPAC(2S)-2-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(Oc2nc(Cl)cc3ccccc23)cc1)Nc1c(N2CCC2)c(=O)c1=O
InChIInChI=1S/C25H20ClN3O5/c26-19-13-15-4-1-2-5-17(15)24(28-19)34-16-8-6-14(7-9-16)12-18(25(32)33)27-20-21(23(31)22(20)30)29-10-3-11-29/h1-2,4-9,13,18,27H,3,10-12H2,(H,32,33)/t18-/m0/s1
InChIKeyALZDPCWUQYQMIX-SFHVURJKSA-N
MW477.90 g/mol
LogP3.59
Rot. Bonds8

About (2S)-2-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]propanoic acid

(2S)-2-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]propanoic acid (PubChem CID 10162687) has the molecular formula C25H20ClN3O5 and a molecular weight of 477.90 g/mol. Its IUPAC name is (2S)-2-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]propanoic acid
PubChem CID10162687
Molecular FormulaC25H20ClN3O5
Molecular Weight477.90 g/mol
Exact Mass477.11
IUPAC Name(2S)-2-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(Oc2nc(Cl)cc3ccccc23)cc1)Nc1c(N2CCC2)c(=O)c1=O
InChIInChI=1S/C25H20ClN3O5/c26-19-13-15-4-1-2-5-17(15)24(28-19)34-16-8-6-14(7-9-16)12-18(25(32)33)27-20-21(23(31)22(20)30)29-10-3-11-29/h1-2,4-9,13,18,27H,3,10-12H2,(H,32,33)/t18-/m0/s1
InChIKeyALZDPCWUQYQMIX-SFHVURJKSA-N
XLogP3.59
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.90
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]propanoic acid (CID 10162687) is (2S)-2-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]propanoic acid is O=C(O)[C@H](Cc1ccc(Oc2nc(Cl)cc3ccccc23)cc1)Nc1c(N2CCC2)c(=O)c1=O.
What is the InChIKey of (2S)-2-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]propanoic acid?
The InChIKey is ALZDPCWUQYQMIX-SFHVURJKSA-N. The full InChI is InChI=1S/C25H20ClN3O5/c26-19-13-15-4-1-2-5-17(15)24(28-19)34-16-8-6-14(7-9-16)12-18(25(32)33)27-20-21(23(31)22(20)30)29-10-3-11-29/h1-2,4-9,13,18,27H,3,10-12H2,(H,32,33)/t18-/m0/s1.
What are the key properties of (2S)-2-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]propanoic acid?
(2S)-2-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]propanoic acid has a molecular weight of 477.90 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]propanoic acid is sourced from PubChem (CID 10162687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).