propan-2-yl (3R)-3-(2-chlorophenyl)-3-[[(4S)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoate

C22H23ClN2O4 — CID 92815936

IUPACpropan-2-yl (3R)-3-(2-chlorophenyl)-3-[[(4S)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoate
SMILESCC(C)OC(=O)C[C@@H](NC(=O)[C@H]1CC(=O)Nc2ccccc21)c1ccccc1Cl
InChIInChI=1S/C22H23ClN2O4/c1-13(2)29-21(27)12-19(15-8-3-5-9-17(15)23)25-22(28)16-11-20(26)24-18-10-6-4-7-14(16)18/h3-10,13,16,19H,11-12H2,1-2H3,(H,24,26)(H,25,28)/t16-,19+/m0/s1
InChIKeyBUYRLBPFNYBZDW-QFBILLFUSA-N
MW414.89 g/mol
LogP3.96
Rot. Bonds6

About propan-2-yl (3R)-3-(2-chlorophenyl)-3-[[(4S)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoate

propan-2-yl (3R)-3-(2-chlorophenyl)-3-[[(4S)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoate (PubChem CID 92815936) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is propan-2-yl (3R)-3-(2-chlorophenyl)-3-[[(4S)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (3R)-3-(2-chlorophenyl)-3-[[(4S)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoate
PubChem CID92815936
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Namepropan-2-yl (3R)-3-(2-chlorophenyl)-3-[[(4S)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoate
SMILESCC(C)OC(=O)C[C@@H](NC(=O)[C@H]1CC(=O)Nc2ccccc21)c1ccccc1Cl
InChIInChI=1S/C22H23ClN2O4/c1-13(2)29-21(27)12-19(15-8-3-5-9-17(15)23)25-22(28)16-11-20(26)24-18-10-6-4-7-14(16)18/h3-10,13,16,19H,11-12H2,1-2H3,(H,24,26)(H,25,28)/t16-,19+/m0/s1
InChIKeyBUYRLBPFNYBZDW-QFBILLFUSA-N
XLogP3.96
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3R)-3-(2-chlorophenyl)-3-[[(4S)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoate?
The IUPAC name of propan-2-yl (3R)-3-(2-chlorophenyl)-3-[[(4S)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoate (CID 92815936) is propan-2-yl (3R)-3-(2-chlorophenyl)-3-[[(4S)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoate.
What is the SMILES notation for propan-2-yl (3R)-3-(2-chlorophenyl)-3-[[(4S)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoate?
The canonical SMILES for propan-2-yl (3R)-3-(2-chlorophenyl)-3-[[(4S)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoate is CC(C)OC(=O)C[C@@H](NC(=O)[C@H]1CC(=O)Nc2ccccc21)c1ccccc1Cl.
What is the InChIKey of propan-2-yl (3R)-3-(2-chlorophenyl)-3-[[(4S)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoate?
The InChIKey is BUYRLBPFNYBZDW-QFBILLFUSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c1-13(2)29-21(27)12-19(15-8-3-5-9-17(15)23)25-22(28)16-11-20(26)24-18-10-6-4-7-14(16)18/h3-10,13,16,19H,11-12H2,1-2H3,(H,24,26)(H,25,28)/t16-,19+/m0/s1.
What are the key properties of propan-2-yl (3R)-3-(2-chlorophenyl)-3-[[(4S)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoate?
propan-2-yl (3R)-3-(2-chlorophenyl)-3-[[(4S)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoate has a molecular weight of 414.89 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3R)-3-(2-chlorophenyl)-3-[[(4S)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoate is sourced from PubChem (CID 92815936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).