(2S)-3-(4-hydroxyphenyl)-2-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylideneamino]propanoic acid

C17H21N2O8P — CID 155289185

IUPAC(2S)-3-(4-hydroxyphenyl)-2-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylideneamino]propanoic acid
SMILESCC1NC=C(COP(=O)(O)O)C(/C=N/[C@@H](Cc2ccc(O)cc2)C(=O)O)C1=O
InChIInChI=1S/C17H21N2O8P/c1-10-16(21)14(12(7-18-10)9-27-28(24,25)26)8-19-15(17(22)23)6-11-2-4-13(20)5-3-11/h2-5,7-8,10,14-15,18,20H,6,9H2,1H3,(H,22,23)(H2,24,25,26)/b19-8+/t10?,14?,15-/m0/s1
InChIKeyUKLQQXWTGIHGNU-XYMLDSCSSA-N
MW412.34 g/mol
LogP0.63
Rot. Bonds8

About (2S)-3-(4-hydroxyphenyl)-2-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylideneamino]propanoic acid

(2S)-3-(4-hydroxyphenyl)-2-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylideneamino]propanoic acid (PubChem CID 155289185) has the molecular formula C17H21N2O8P and a molecular weight of 412.34 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylideneamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylideneamino]propanoic acid
PubChem CID155289185
Molecular FormulaC17H21N2O8P
Molecular Weight412.34 g/mol
Exact Mass412.10
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylideneamino]propanoic acid
SMILESCC1NC=C(COP(=O)(O)O)C(/C=N/[C@@H](Cc2ccc(O)cc2)C(=O)O)C1=O
InChIInChI=1S/C17H21N2O8P/c1-10-16(21)14(12(7-18-10)9-27-28(24,25)26)8-19-15(17(22)23)6-11-2-4-13(20)5-3-11/h2-5,7-8,10,14-15,18,20H,6,9H2,1H3,(H,22,23)(H2,24,25,26)/b19-8+/t10?,14?,15-/m0/s1
InChIKeyUKLQQXWTGIHGNU-XYMLDSCSSA-N
XLogP0.63
TPSA165.75 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 50.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylideneamino]propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylideneamino]propanoic acid (CID 155289185) is (2S)-3-(4-hydroxyphenyl)-2-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylideneamino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylideneamino]propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylideneamino]propanoic acid is CC1NC=C(COP(=O)(O)O)C(/C=N/[C@@H](Cc2ccc(O)cc2)C(=O)O)C1=O.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylideneamino]propanoic acid?
The InChIKey is UKLQQXWTGIHGNU-XYMLDSCSSA-N. The full InChI is InChI=1S/C17H21N2O8P/c1-10-16(21)14(12(7-18-10)9-27-28(24,25)26)8-19-15(17(22)23)6-11-2-4-13(20)5-3-11/h2-5,7-8,10,14-15,18,20H,6,9H2,1H3,(H,22,23)(H2,24,25,26)/b19-8+/t10?,14?,15-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylideneamino]propanoic acid?
(2S)-3-(4-hydroxyphenyl)-2-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylideneamino]propanoic acid has a molecular weight of 412.34 g/mol, XLogP of 0.63, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxyphenyl)-2-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylideneamino]propanoic acid is sourced from PubChem (CID 155289185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).