2-[[5-hydroxy-8-methyl-3-[(2S)-oxan-2-yl]-7-oxo-8H-quinoline-6-carbonyl]amino]acetic acid

C18H20N2O6 — CID 163885099

IUPAC2-[[5-hydroxy-8-methyl-3-[(2S)-oxan-2-yl]-7-oxo-8H-quinoline-6-carbonyl]amino]acetic acid
SMILESCC1C(=O)C(C(=O)NCC(=O)O)=C(O)c2cc([C@@H]3CCCCO3)cnc21
InChIInChI=1S/C18H20N2O6/c1-9-15-11(6-10(7-19-15)12-4-2-3-5-26-12)17(24)14(16(9)23)18(25)20-8-13(21)22/h6-7,9,12,24H,2-5,8H2,1H3,(H,20,25)(H,21,22)/t9?,12-/m0/s1
InChIKeyPWQNRDVVGABUEB-ACGXKRRESA-N
MW360.37 g/mol
LogP1.48
Rot. Bonds4

About 2-[[5-hydroxy-8-methyl-3-[(2S)-oxan-2-yl]-7-oxo-8H-quinoline-6-carbonyl]amino]acetic acid

2-[[5-hydroxy-8-methyl-3-[(2S)-oxan-2-yl]-7-oxo-8H-quinoline-6-carbonyl]amino]acetic acid (PubChem CID 163885099) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is 2-[[5-hydroxy-8-methyl-3-[(2S)-oxan-2-yl]-7-oxo-8H-quinoline-6-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-hydroxy-8-methyl-3-[(2S)-oxan-2-yl]-7-oxo-8H-quinoline-6-carbonyl]amino]acetic acid
PubChem CID163885099
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Name2-[[5-hydroxy-8-methyl-3-[(2S)-oxan-2-yl]-7-oxo-8H-quinoline-6-carbonyl]amino]acetic acid
SMILESCC1C(=O)C(C(=O)NCC(=O)O)=C(O)c2cc([C@@H]3CCCCO3)cnc21
InChIInChI=1S/C18H20N2O6/c1-9-15-11(6-10(7-19-15)12-4-2-3-5-26-12)17(24)14(16(9)23)18(25)20-8-13(21)22/h6-7,9,12,24H,2-5,8H2,1H3,(H,20,25)(H,21,22)/t9?,12-/m0/s1
InChIKeyPWQNRDVVGABUEB-ACGXKRRESA-N
XLogP1.48
TPSA125.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[[5-hydroxy-8-methyl-3-[(2S)-oxan-2-yl]-7-oxo-8H-quinoline-6-carbonyl]amino]acetic acid with MolForge

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Related Compounds

2-[[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]acetic acid
CID 120513587
2-methoxy-5-(oxan-2-yl)pyridine-3-carboxylic acid
CID 115041971
5-(oxan-2-yl)pyridine-3-carboxylic acid
CID 115025090
5-methyl-N-[[2-(oxan-2-yl)pyrimidin-5-yl]methyl]-1,2-oxazole-3-carboxamide
CID 110117708
2-[(5-fluoro-1,6-dihydroxy-4,8-dimethyl-3-oxo-4H-naphthalene-2-carbonyl)amino]acetic acid
CID 68810274
N-[[2-[(2S)-oxan-2-yl]pyrimidin-5-yl]methyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide
CID 124998741
5-fluoro-3-(oxan-2-yl)quinoline-8-carboxylic acid
CID 145287553
N-[[2-(oxan-2-yl)pyrimidin-5-yl]methyl]-5-propyl-1,2-oxazole-3-carboxamide
CID 110117756
5-methyl-N-[[2-[(2S)-oxan-2-yl]pyrimidin-5-yl]methyl]pyrazine-2-carboxamide
CID 124956730
N-[[2-[(2R)-oxan-2-yl]pyrimidin-5-yl]methyl]-1,2-oxazole-5-carboxamide
CID 124955120
3-(methoxymethyl)-N-[[2-[(2R)-oxan-2-yl]pyrimidin-5-yl]methyl]benzamide
CID 124979072
[2-methoxy-5-(oxan-2-yl)-3-pyridinyl]methanamine
CID 115033402

Frequently Asked Questions

What is the IUPAC name of 2-[[5-hydroxy-8-methyl-3-[(2S)-oxan-2-yl]-7-oxo-8H-quinoline-6-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[5-hydroxy-8-methyl-3-[(2S)-oxan-2-yl]-7-oxo-8H-quinoline-6-carbonyl]amino]acetic acid (CID 163885099) is 2-[[5-hydroxy-8-methyl-3-[(2S)-oxan-2-yl]-7-oxo-8H-quinoline-6-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-hydroxy-8-methyl-3-[(2S)-oxan-2-yl]-7-oxo-8H-quinoline-6-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[5-hydroxy-8-methyl-3-[(2S)-oxan-2-yl]-7-oxo-8H-quinoline-6-carbonyl]amino]acetic acid is CC1C(=O)C(C(=O)NCC(=O)O)=C(O)c2cc([C@@H]3CCCCO3)cnc21.
What is the InChIKey of 2-[[5-hydroxy-8-methyl-3-[(2S)-oxan-2-yl]-7-oxo-8H-quinoline-6-carbonyl]amino]acetic acid?
The InChIKey is PWQNRDVVGABUEB-ACGXKRRESA-N. The full InChI is InChI=1S/C18H20N2O6/c1-9-15-11(6-10(7-19-15)12-4-2-3-5-26-12)17(24)14(16(9)23)18(25)20-8-13(21)22/h6-7,9,12,24H,2-5,8H2,1H3,(H,20,25)(H,21,22)/t9?,12-/m0/s1.
What are the key properties of 2-[[5-hydroxy-8-methyl-3-[(2S)-oxan-2-yl]-7-oxo-8H-quinoline-6-carbonyl]amino]acetic acid?
2-[[5-hydroxy-8-methyl-3-[(2S)-oxan-2-yl]-7-oxo-8H-quinoline-6-carbonyl]amino]acetic acid has a molecular weight of 360.37 g/mol, XLogP of 1.48, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-hydroxy-8-methyl-3-[(2S)-oxan-2-yl]-7-oxo-8H-quinoline-6-carbonyl]amino]acetic acid is sourced from PubChem (CID 163885099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).