3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(difluoromethoxy)quinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid

C31H29ClF2N2O4 — CID 67311072

IUPAC3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(difluoromethoxy)quinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid
SMILESCCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1cccc2nc(OC(F)F)ccc12
InChIInChI=1S/C31H29ClF2N2O4/c1-2-4-23(19-7-9-21(10-8-19)30(39)35-18-17-28(37)38)29(20-11-13-22(32)14-12-20)25-5-3-6-26-24(25)15-16-27(36-26)40-31(33)34/h3,5-16,23,29,31H,2,4,17-18H2,1H3,(H,35,39)(H,37,38)/t23-,29?/m1/s1
InChIKeyQIITYOPVIDMCIS-WIZGVZBGSA-N
MW567.03 g/mol
LogP7.41
Rot. Bonds12

About 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(difluoromethoxy)quinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid

3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(difluoromethoxy)quinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 67311072) has the molecular formula C31H29ClF2N2O4 and a molecular weight of 567.03 g/mol. Its IUPAC name is 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(difluoromethoxy)quinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(difluoromethoxy)quinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid
PubChem CID67311072
Molecular FormulaC31H29ClF2N2O4
Molecular Weight567.03 g/mol
Exact Mass566.18
IUPAC Name3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(difluoromethoxy)quinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid
SMILESCCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1cccc2nc(OC(F)F)ccc12
InChIInChI=1S/C31H29ClF2N2O4/c1-2-4-23(19-7-9-21(10-8-19)30(39)35-18-17-28(37)38)29(20-11-13-22(32)14-12-20)25-5-3-6-26-24(25)15-16-27(36-26)40-31(33)34/h3,5-16,23,29,31H,2,4,17-18H2,1H3,(H,35,39)(H,37,38)/t23-,29?/m1/s1
InChIKeyQIITYOPVIDMCIS-WIZGVZBGSA-N
XLogP7.41
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.03
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(difluoromethoxy)quinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(difluoromethoxy)quinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid (CID 67311072) is 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(difluoromethoxy)quinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(difluoromethoxy)quinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(difluoromethoxy)quinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid is CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1cccc2nc(OC(F)F)ccc12.
What is the InChIKey of 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(difluoromethoxy)quinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid?
The InChIKey is QIITYOPVIDMCIS-WIZGVZBGSA-N. The full InChI is InChI=1S/C31H29ClF2N2O4/c1-2-4-23(19-7-9-21(10-8-19)30(39)35-18-17-28(37)38)29(20-11-13-22(32)14-12-20)25-5-3-6-26-24(25)15-16-27(36-26)40-31(33)34/h3,5-16,23,29,31H,2,4,17-18H2,1H3,(H,35,39)(H,37,38)/t23-,29?/m1/s1.
What are the key properties of 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(difluoromethoxy)quinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid?
3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(difluoromethoxy)quinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 567.03 g/mol, XLogP of 7.41, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(difluoromethoxy)quinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 67311072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).