(2S)-3-(6,7-difluoroquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C17H18F2N2O4 — CID 175976855

IUPAC(2S)-3-(6,7-difluoroquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cnc2cc(F)c(F)cc2c1)C(=O)O
InChIInChI=1S/C17H18F2N2O4/c1-17(2,3)25-16(24)21-14(15(22)23)5-9-4-10-6-11(18)12(19)7-13(10)20-8-9/h4,6-8,14H,5H2,1-3H3,(H,21,24)(H,22,23)/t14-/m0/s1
InChIKeyOXZZEDFQHNSEEE-AWEZNQCLSA-N
MW352.34 g/mol
LogP3.03
Rot. Bonds4

About (2S)-3-(6,7-difluoroquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-(6,7-difluoroquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 175976855) has the molecular formula C17H18F2N2O4 and a molecular weight of 352.34 g/mol. Its IUPAC name is (2S)-3-(6,7-difluoroquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(6,7-difluoroquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID175976855
Molecular FormulaC17H18F2N2O4
Molecular Weight352.34 g/mol
Exact Mass352.12
IUPAC Name(2S)-3-(6,7-difluoroquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cnc2cc(F)c(F)cc2c1)C(=O)O
InChIInChI=1S/C17H18F2N2O4/c1-17(2,3)25-16(24)21-14(15(22)23)5-9-4-10-6-11(18)12(19)7-13(10)20-8-9/h4,6-8,14H,5H2,1-3H3,(H,21,24)(H,22,23)/t14-/m0/s1
InChIKeyOXZZEDFQHNSEEE-AWEZNQCLSA-N
XLogP3.03
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-3-(6,7-difluoroquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid
CID 67145220
(2R)-3-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67340403
3-(3,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane
CID 142299753
3-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103666132
(2S)-3-(1-benzofuran-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 15481925
(2R)-3-(4-hydroxy-3,5-diiodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 3008357
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)propanoic acid
CID 155905064
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
(2S)-3-[4-(2,4-difluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 172915570
3-[4-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103841364
3-(4-bromo-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 66479389
(2S)-3-(2-fluoro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71445700

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(6,7-difluoroquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-(6,7-difluoroquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 175976855) is (2S)-3-(6,7-difluoroquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(6,7-difluoroquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(6,7-difluoroquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1cnc2cc(F)c(F)cc2c1)C(=O)O.
What is the InChIKey of (2S)-3-(6,7-difluoroquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is OXZZEDFQHNSEEE-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18F2N2O4/c1-17(2,3)25-16(24)21-14(15(22)23)5-9-4-10-6-11(18)12(19)7-13(10)20-8-9/h4,6-8,14H,5H2,1-3H3,(H,21,24)(H,22,23)/t14-/m0/s1.
What are the key properties of (2S)-3-(6,7-difluoroquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-(6,7-difluoroquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 352.34 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(6,7-difluoroquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 175976855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).