(3S)-3-(3,4-difluorophenyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane

C25H30F2N2O3S — CID 162264760

IUPAC(3S)-3-(3,4-difluorophenyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane
SMILESO=C(O)C[C@@H](c1ccc(F)c(F)c1)N1CC(CCCCc2ccc3c(n2)CCCC3)C1=O.S
InChIInChI=1S/C25H28F2N2O3.H2S/c26-20-12-10-17(13-21(20)27)23(14-24(30)31)29-15-18(25(29)32)6-1-3-7-19-11-9-16-5-2-4-8-22(16)28-19;/h9-13,18,23H,1-8,14-15H2,(H,30,31);1H2/t18?,23-;/m0./s1
InChIKeyZZTDDGZPQXXITD-IAFNJVLHSA-N
MW476.59 g/mol
LogP4.74
Rot. Bonds9

About (3S)-3-(3,4-difluorophenyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane

(3S)-3-(3,4-difluorophenyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane (PubChem CID 162264760) has the molecular formula C25H30F2N2O3S and a molecular weight of 476.59 g/mol. Its IUPAC name is (3S)-3-(3,4-difluorophenyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane.

Molecular Properties

Compound Name(3S)-3-(3,4-difluorophenyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane
PubChem CID162264760
Molecular FormulaC25H30F2N2O3S
Molecular Weight476.59 g/mol
Exact Mass476.19
IUPAC Name(3S)-3-(3,4-difluorophenyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane
SMILESO=C(O)C[C@@H](c1ccc(F)c(F)c1)N1CC(CCCCc2ccc3c(n2)CCCC3)C1=O.S
InChIInChI=1S/C25H28F2N2O3.H2S/c26-20-12-10-17(13-21(20)27)23(14-24(30)31)29-15-18(25(29)32)6-1-3-7-19-11-9-16-5-2-4-8-22(16)28-19;/h9-13,18,23H,1-8,14-15H2,(H,30,31);1H2/t18?,23-;/m0./s1
InChIKeyZZTDDGZPQXXITD-IAFNJVLHSA-N
XLogP4.74
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid
CID 139450744
3-(3-fluoro-4-methoxyphenyl)-3-[(3R)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]propanoic acid
CID 134500281
(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane
CID 160791859
3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoic acid
CID 162055926
(3R)-3-(2-methylpyrimidin-5-yl)-3-[3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid
CID 159953940
(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-(4-oxopentyl)azetidin-1-yl]propanoic acid
CID 139450794
3-(3,4-difluorophenyl)-3-[3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid
CID 139450748
(3S)-3-[4-[2-[4-(2,2-dimethylpropoxy)phenyl]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
CID 162261980
(3S)-3-(1-methyl-6-oxo-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoic acid
CID 159218384
3-(5-methyl-3-pyridinyl)-3-[5-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoic acid
CID 148704711
3-(5-methyl-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoic acid
CID 157088056
3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid
CID 56974346

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,4-difluorophenyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane?
The IUPAC name of (3S)-3-(3,4-difluorophenyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane (CID 162264760) is (3S)-3-(3,4-difluorophenyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane.
What is the SMILES notation for (3S)-3-(3,4-difluorophenyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane?
The canonical SMILES for (3S)-3-(3,4-difluorophenyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane is O=C(O)C[C@@H](c1ccc(F)c(F)c1)N1CC(CCCCc2ccc3c(n2)CCCC3)C1=O.S.
What is the InChIKey of (3S)-3-(3,4-difluorophenyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane?
The InChIKey is ZZTDDGZPQXXITD-IAFNJVLHSA-N. The full InChI is InChI=1S/C25H28F2N2O3.H2S/c26-20-12-10-17(13-21(20)27)23(14-24(30)31)29-15-18(25(29)32)6-1-3-7-19-11-9-16-5-2-4-8-22(16)28-19;/h9-13,18,23H,1-8,14-15H2,(H,30,31);1H2/t18?,23-;/m0./s1.
What are the key properties of (3S)-3-(3,4-difluorophenyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane?
(3S)-3-(3,4-difluorophenyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane has a molecular weight of 476.59 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,4-difluorophenyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane is sourced from PubChem (CID 162264760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).