3-[2-(4-chlorophenoxy)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C23H23ClN2O5 — CID 69119510

IUPAC3-[2-(4-chlorophenoxy)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc2nc(Oc3ccc(Cl)cc3)ccc2c1)C(=O)O
InChIInChI=1S/C23H23ClN2O5/c1-23(2,3)31-22(29)26-19(21(27)28)13-14-4-10-18-15(12-14)5-11-20(25-18)30-17-8-6-16(24)7-9-17/h4-12,19H,13H2,1-3H3,(H,26,29)(H,27,28)
InChIKeyKBHXAOSUTNYGTK-UHFFFAOYSA-N
MW442.90 g/mol
LogP5.20
Rot. Bonds6

About 3-[2-(4-chlorophenoxy)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[2-(4-chlorophenoxy)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 69119510) has the molecular formula C23H23ClN2O5 and a molecular weight of 442.90 g/mol. Its IUPAC name is 3-[2-(4-chlorophenoxy)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-chlorophenoxy)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID69119510
Molecular FormulaC23H23ClN2O5
Molecular Weight442.90 g/mol
Exact Mass442.13
IUPAC Name3-[2-(4-chlorophenoxy)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc2nc(Oc3ccc(Cl)cc3)ccc2c1)C(=O)O
InChIInChI=1S/C23H23ClN2O5/c1-23(2,3)31-22(29)26-19(21(27)28)13-14-4-10-18-15(12-14)5-11-20(25-18)30-17-8-6-16(24)7-9-17/h4-12,19H,13H2,1-3H3,(H,26,29)(H,27,28)
InChIKeyKBHXAOSUTNYGTK-UHFFFAOYSA-N
XLogP5.20
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.90
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-(4-chlorophenoxy)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-phenoxyquinolin-6-yl)propanoate
CID 129369183
methyl 3-[2-(2-methoxyphenoxy)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11282396
(2R)-3-[2-(2,6-dimethoxyphenyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68592486
(2S)-3-(6-chloronaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioic S-acid
CID 91267967
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenoxyphenyl)propanoic acid
CID 22867470
3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880464
(2R)-3-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67340403
CID 10875795
CID 10875795
2-[[1-carboxy-2-[4-(6-chloroquinolin-2-yl)oxyphenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 67377073
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 7017901
3-(1-benzofuran-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 168924113
(2S)-3-(1-benzofuran-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 15481925

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenoxy)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[2-(4-chlorophenoxy)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 69119510) is 3-[2-(4-chlorophenoxy)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[2-(4-chlorophenoxy)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[2-(4-chlorophenoxy)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(Cc1ccc2nc(Oc3ccc(Cl)cc3)ccc2c1)C(=O)O.
What is the InChIKey of 3-[2-(4-chlorophenoxy)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is KBHXAOSUTNYGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O5/c1-23(2,3)31-22(29)26-19(21(27)28)13-14-4-10-18-15(12-14)5-11-20(25-18)30-17-8-6-16(24)7-9-17/h4-12,19H,13H2,1-3H3,(H,26,29)(H,27,28).
What are the key properties of 3-[2-(4-chlorophenoxy)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[2-(4-chlorophenoxy)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 442.90 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenoxy)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 69119510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).