(2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-methylbutanoic acid

C18H20N2O6 — CID 8022634

IUPAC(2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-methylbutanoic acid
SMILESCCn1cc(C(=O)N[C@H](C(=O)O)C(C)C)c(=O)c2cc3c(cc21)OCO3
InChIInChI=1S/C18H20N2O6/c1-4-20-7-11(17(22)19-15(9(2)3)18(23)24)16(21)10-5-13-14(6-12(10)20)26-8-25-13/h5-7,9,15H,4,8H2,1-3H3,(H,19,22)(H,23,24)/t15-/m0/s1
InChIKeyILNIFRXBRZEREE-HNNXBMFYSA-N
MW360.37 g/mol
LogP1.59
Rot. Bonds5

About (2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-methylbutanoic acid

(2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 8022634) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is (2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-methylbutanoic acid
PubChem CID8022634
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Name(2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-methylbutanoic acid
SMILESCCn1cc(C(=O)N[C@H](C(=O)O)C(C)C)c(=O)c2cc3c(cc21)OCO3
InChIInChI=1S/C18H20N2O6/c1-4-20-7-11(17(22)19-15(9(2)3)18(23)24)16(21)10-5-13-14(6-12(10)20)26-8-25-13/h5-7,9,15H,4,8H2,1-3H3,(H,19,22)(H,23,24)/t15-/m0/s1
InChIKeyILNIFRXBRZEREE-HNNXBMFYSA-N
XLogP1.59
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-methylbutanoic acid (CID 8022634) is (2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-methylbutanoic acid is CCn1cc(C(=O)N[C@H](C(=O)O)C(C)C)c(=O)c2cc3c(cc21)OCO3.
What is the InChIKey of (2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is ILNIFRXBRZEREE-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-4-20-7-11(17(22)19-15(9(2)3)18(23)24)16(21)10-5-13-14(6-12(10)20)26-8-25-13/h5-7,9,15H,4,8H2,1-3H3,(H,19,22)(H,23,24)/t15-/m0/s1.
What are the key properties of (2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-methylbutanoic acid?
(2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 360.37 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 8022634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).