(2S)-3-[4-[[5-[4-(5,6-dihydro-4H-1,3-oxazin-2-yl)phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid

C27H29NO5S — CID 25008282

IUPAC(2S)-3-[4-[[5-[4-(5,6-dihydro-4H-1,3-oxazin-2-yl)phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OCc2sc(-c3ccc(C4=NCCCO4)cc3)cc2C)cc1)C(=O)O
InChIInChI=1S/C27H29NO5S/c1-3-31-23(27(29)30)16-19-5-11-22(12-6-19)33-17-25-18(2)15-24(34-25)20-7-9-21(10-8-20)26-28-13-4-14-32-26/h5-12,15,23H,3-4,13-14,16-17H2,1-2H3,(H,29,30)/t23-/m0/s1
InChIKeyKURYVTVIQLPRQZ-QHCPKHFHSA-N
MW479.60 g/mol
LogP5.50
Rot. Bonds10

About (2S)-3-[4-[[5-[4-(5,6-dihydro-4H-1,3-oxazin-2-yl)phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid

(2S)-3-[4-[[5-[4-(5,6-dihydro-4H-1,3-oxazin-2-yl)phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 25008282) has the molecular formula C27H29NO5S and a molecular weight of 479.60 g/mol. Its IUPAC name is (2S)-3-[4-[[5-[4-(5,6-dihydro-4H-1,3-oxazin-2-yl)phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[[5-[4-(5,6-dihydro-4H-1,3-oxazin-2-yl)phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID25008282
Molecular FormulaC27H29NO5S
Molecular Weight479.60 g/mol
Exact Mass479.18
IUPAC Name(2S)-3-[4-[[5-[4-(5,6-dihydro-4H-1,3-oxazin-2-yl)phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OCc2sc(-c3ccc(C4=NCCCO4)cc3)cc2C)cc1)C(=O)O
InChIInChI=1S/C27H29NO5S/c1-3-31-23(27(29)30)16-19-5-11-22(12-6-19)33-17-25-18(2)15-24(34-25)20-7-9-21(10-8-20)26-28-13-4-14-32-26/h5-12,15,23H,3-4,13-14,16-17H2,1-2H3,(H,29,30)/t23-/m0/s1
InChIKeyKURYVTVIQLPRQZ-QHCPKHFHSA-N
XLogP5.50
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.60
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[[5-(4-acetylphenyl)-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid
CID 68558572
2-ethoxy-3-[4-[[3-methyl-5-(4-propan-2-ylphenyl)thiophen-2-yl]methoxy]phenyl]propanoic acid
CID 68558238
(2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid
CID 25008625
2-ethoxy-3-[4-[[5-[4-[3-(methoxymethyl)-1,2-oxazol-5-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid
CID 68559816
(2S)-2-ethoxy-3-[4-[[5-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid
CID 25008803
3-[4-[[5-(3,4-dimethoxyphenyl)-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid
CID 68560279
2-ethoxy-3-[4-[[5-[5-(furan-2-yl)pyrimidin-2-yl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoic acid
CID 142693705
ethyl 2-ethoxy-3-[4-[[5-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoate
CID 68557446
ethyl (2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(1-methyl-6-oxo-4,5-dihydropyridazin-3-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoate
CID 68557378
(2S)-3-[4-[[2-(5-chlorothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-ethoxypropanoic acid
CID 68883232
3-[4-(2,2-diethoxyethoxy)phenyl]-2-ethoxypropanoic acid
CID 70033606
3-[4-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid
CID 68616726

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[[5-[4-(5,6-dihydro-4H-1,3-oxazin-2-yl)phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of (2S)-3-[4-[[5-[4-(5,6-dihydro-4H-1,3-oxazin-2-yl)phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid (CID 25008282) is (2S)-3-[4-[[5-[4-(5,6-dihydro-4H-1,3-oxazin-2-yl)phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-[[5-[4-(5,6-dihydro-4H-1,3-oxazin-2-yl)phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-[[5-[4-(5,6-dihydro-4H-1,3-oxazin-2-yl)phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid is CCO[C@@H](Cc1ccc(OCc2sc(-c3ccc(C4=NCCCO4)cc3)cc2C)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[[5-[4-(5,6-dihydro-4H-1,3-oxazin-2-yl)phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is KURYVTVIQLPRQZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H29NO5S/c1-3-31-23(27(29)30)16-19-5-11-22(12-6-19)33-17-25-18(2)15-24(34-25)20-7-9-21(10-8-20)26-28-13-4-14-32-26/h5-12,15,23H,3-4,13-14,16-17H2,1-2H3,(H,29,30)/t23-/m0/s1.
What are the key properties of (2S)-3-[4-[[5-[4-(5,6-dihydro-4H-1,3-oxazin-2-yl)phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid?
(2S)-3-[4-[[5-[4-(5,6-dihydro-4H-1,3-oxazin-2-yl)phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 479.60 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[[5-[4-(5,6-dihydro-4H-1,3-oxazin-2-yl)phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 25008282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).