(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-3-phenylpropanoic acid

C17H19N2O7P — CID 136882887

IUPAC(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-3-phenylpropanoic acid
SMILESCc1ncc(COP(=O)(O)O)c(/C=N/[C@@H](Cc2ccccc2)C(=O)O)c1O
InChIInChI=1S/C17H19N2O7P/c1-11-16(20)14(13(8-18-11)10-26-27(23,24)25)9-19-15(17(21)22)7-12-5-3-2-4-6-12/h2-6,8-9,15,20H,7,10H2,1H3,(H,21,22)(H2,23,24,25)/b19-9+/t15-/m0/s1
InChIKeyHMZRFMUDSWAGSO-OMPOGXFXSA-N
MW394.32 g/mol
LogP1.82
Rot. Bonds8

About (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-3-phenylpropanoic acid

(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-3-phenylpropanoic acid (PubChem CID 136882887) has the molecular formula C17H19N2O7P and a molecular weight of 394.32 g/mol. Its IUPAC name is (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-3-phenylpropanoic acid
PubChem CID136882887
Molecular FormulaC17H19N2O7P
Molecular Weight394.32 g/mol
Exact Mass394.09
IUPAC Name(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-3-phenylpropanoic acid
SMILESCc1ncc(COP(=O)(O)O)c(/C=N/[C@@H](Cc2ccccc2)C(=O)O)c1O
InChIInChI=1S/C17H19N2O7P/c1-11-16(20)14(13(8-18-11)10-26-27(23,24)25)9-19-15(17(21)22)7-12-5-3-2-4-6-12/h2-6,8-9,15,20H,7,10H2,1H3,(H,21,22)(H2,23,24,25)/b19-9+/t15-/m0/s1
InChIKeyHMZRFMUDSWAGSO-OMPOGXFXSA-N
XLogP1.82
TPSA149.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.32
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-3-phenylpropanoic acid (CID 136882887) is (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-3-phenylpropanoic acid is Cc1ncc(COP(=O)(O)O)c(/C=N/[C@@H](Cc2ccccc2)C(=O)O)c1O.
What is the InChIKey of (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-3-phenylpropanoic acid?
The InChIKey is HMZRFMUDSWAGSO-OMPOGXFXSA-N. The full InChI is InChI=1S/C17H19N2O7P/c1-11-16(20)14(13(8-18-11)10-26-27(23,24)25)9-19-15(17(21)22)7-12-5-3-2-4-6-12/h2-6,8-9,15,20H,7,10H2,1H3,(H,21,22)(H2,23,24,25)/b19-9+/t15-/m0/s1.
What are the key properties of (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-3-phenylpropanoic acid?
(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-3-phenylpropanoic acid has a molecular weight of 394.32 g/mol, XLogP of 1.82, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-3-phenylpropanoic acid is sourced from PubChem (CID 136882887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).