methyl 2-[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate

C22H24FN3O4 — CID 11654531

IUPACmethyl 2-[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)C(NC(=O)C[C@H](N)Cc2ccccc2F)Cc2ccccc21
InChIInChI=1S/C22H24FN3O4/c1-30-21(28)13-26-19-9-5-3-7-15(19)11-18(22(26)29)25-20(27)12-16(24)10-14-6-2-4-8-17(14)23/h2-9,16,18H,10-13,24H2,1H3,(H,25,27)/t16-,18?/m1/s1
InChIKeySPUCEVSVLAEVEG-PYUWXLGESA-N
MW413.45 g/mol
LogP1.33
Rot. Bonds7

About methyl 2-[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate

methyl 2-[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate (PubChem CID 11654531) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is methyl 2-[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate
PubChem CID11654531
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Namemethyl 2-[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)C(NC(=O)C[C@H](N)Cc2ccccc2F)Cc2ccccc21
InChIInChI=1S/C22H24FN3O4/c1-30-21(28)13-26-19-9-5-3-7-15(19)11-18(22(26)29)25-20(27)12-16(24)10-14-6-2-4-8-17(14)23/h2-9,16,18H,10-13,24H2,1H3,(H,25,27)/t16-,18?/m1/s1
InChIKeySPUCEVSVLAEVEG-PYUWXLGESA-N
XLogP1.33
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate?
The IUPAC name of methyl 2-[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate (CID 11654531) is methyl 2-[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate is COC(=O)CN1C(=O)C(NC(=O)C[C@H](N)Cc2ccccc2F)Cc2ccccc21.
What is the InChIKey of methyl 2-[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate?
The InChIKey is SPUCEVSVLAEVEG-PYUWXLGESA-N. The full InChI is InChI=1S/C22H24FN3O4/c1-30-21(28)13-26-19-9-5-3-7-15(19)11-18(22(26)29)25-20(27)12-16(24)10-14-6-2-4-8-17(14)23/h2-9,16,18H,10-13,24H2,1H3,(H,25,27)/t16-,18?/m1/s1.
What are the key properties of methyl 2-[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate?
methyl 2-[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate has a molecular weight of 413.45 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate is sourced from PubChem (CID 11654531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).