2-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carbonyl]amino]acetic acid

C20H25N3O6 — CID 146810072

IUPAC2-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)NCCCOc1ccc2nccc(C(=O)NCC(=O)O)c2c1
InChIInChI=1S/C20H25N3O6/c1-20(2,3)29-19(27)22-8-4-10-28-13-5-6-16-15(11-13)14(7-9-21-16)18(26)23-12-17(24)25/h5-7,9,11H,4,8,10,12H2,1-3H3,(H,22,27)(H,23,26)(H,24,25)
InChIKeyRZWOUSGNJIDOJB-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.34
Rot. Bonds8

About 2-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carbonyl]amino]acetic acid

2-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carbonyl]amino]acetic acid (PubChem CID 146810072) has the molecular formula C20H25N3O6 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carbonyl]amino]acetic acid
PubChem CID146810072
Molecular FormulaC20H25N3O6
Molecular Weight403.44 g/mol
Exact Mass403.17
IUPAC Name2-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)NCCCOc1ccc2nccc(C(=O)NCC(=O)O)c2c1
InChIInChI=1S/C20H25N3O6/c1-20(2,3)29-19(27)22-8-4-10-28-13-5-6-16-15(11-13)14(7-9-21-16)18(26)23-12-17(24)25/h5-7,9,11H,4,8,10,12H2,1-3H3,(H,22,27)(H,23,26)(H,24,25)
InChIKeyRZWOUSGNJIDOJB-UHFFFAOYSA-N
XLogP2.34
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carboxylic acid
CID 165399886
6-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]quinoline-4-carboxylic acid
CID 175982513
tert-butyl N-[3-[4-[[2-(2-isocyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]carbamate
CID 172528178
2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetic acid
CID 166485840
6-[3-(methylamino)propoxy]-N-(2-oxoethyl)quinoline-4-carboxamide
CID 165399845
2-[[6-(2-fluoropropan-2-yl)quinoline-4-carbonyl]amino]acetic acid
CID 170451406
2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 70846052
lithium 2-[[6-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]quinoline-4-carbonyl]amino]acetate
CID 169159661
methyl 2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetate
CID 166485805
tert-butyl 2-[(7-ethoxyquinoline-4-carbonyl)amino]acetate
CID 174250162
4-(2-methoxyethoxy)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 68831637
tert-butyl N-[2-(1-aminoisoquinolin-7-yl)oxyethyl]carbamate
CID 22631368

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carbonyl]amino]acetic acid (CID 146810072) is 2-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carbonyl]amino]acetic acid is CC(C)(C)OC(=O)NCCCOc1ccc2nccc(C(=O)NCC(=O)O)c2c1.
What is the InChIKey of 2-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carbonyl]amino]acetic acid?
The InChIKey is RZWOUSGNJIDOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6/c1-20(2,3)29-19(27)22-8-4-10-28-13-5-6-16-15(11-13)14(7-9-21-16)18(26)23-12-17(24)25/h5-7,9,11H,4,8,10,12H2,1-3H3,(H,22,27)(H,23,26)(H,24,25).
What are the key properties of 2-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carbonyl]amino]acetic acid?
2-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carbonyl]amino]acetic acid has a molecular weight of 403.44 g/mol, XLogP of 2.34, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 146810072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).