2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-3-(2-hydroxyphenyl)propanoic acid

C17H21N2O8P — CID 90668498

IUPAC2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-3-(2-hydroxyphenyl)propanoic acid
SMILESCc1ncc(COP(=O)(O)O)c(CNC(Cc2ccccc2O)C(=O)O)c1O
InChIInChI=1S/C17H21N2O8P/c1-10-16(21)13(12(7-18-10)9-27-28(24,25)26)8-19-14(17(22)23)6-11-4-2-3-5-15(11)20/h2-5,7,14,19-21H,6,8-9H2,1H3,(H,22,23)(H2,24,25,26)
InChIKeyWAVOHBCUYZWLLC-UHFFFAOYSA-N
MW412.34 g/mol
LogP1.20
Rot. Bonds9

About 2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-3-(2-hydroxyphenyl)propanoic acid

2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-3-(2-hydroxyphenyl)propanoic acid (PubChem CID 90668498) has the molecular formula C17H21N2O8P and a molecular weight of 412.34 g/mol. Its IUPAC name is 2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-3-(2-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-3-(2-hydroxyphenyl)propanoic acid
PubChem CID90668498
Molecular FormulaC17H21N2O8P
Molecular Weight412.34 g/mol
Exact Mass412.10
IUPAC Name2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-3-(2-hydroxyphenyl)propanoic acid
SMILESCc1ncc(COP(=O)(O)O)c(CNC(Cc2ccccc2O)C(=O)O)c1O
InChIInChI=1S/C17H21N2O8P/c1-10-16(21)13(12(7-18-10)9-27-28(24,25)26)8-19-14(17(22)23)6-11-4-2-3-5-15(11)20/h2-5,7,14,19-21H,6,8-9H2,1H3,(H,22,23)(H2,24,25,26)
InChIKeyWAVOHBCUYZWLLC-UHFFFAOYSA-N
XLogP1.20
TPSA169.44 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.34
LogP ≤ 51.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-3-(2-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-3-(2-hydroxyphenyl)propanoic acid (CID 90668498) is 2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-3-(2-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-3-(2-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-3-(2-hydroxyphenyl)propanoic acid is Cc1ncc(COP(=O)(O)O)c(CNC(Cc2ccccc2O)C(=O)O)c1O.
What is the InChIKey of 2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-3-(2-hydroxyphenyl)propanoic acid?
The InChIKey is WAVOHBCUYZWLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N2O8P/c1-10-16(21)13(12(7-18-10)9-27-28(24,25)26)8-19-14(17(22)23)6-11-4-2-3-5-15(11)20/h2-5,7,14,19-21H,6,8-9H2,1H3,(H,22,23)(H2,24,25,26).
What are the key properties of 2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-3-(2-hydroxyphenyl)propanoic acid?
2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-3-(2-hydroxyphenyl)propanoic acid has a molecular weight of 412.34 g/mol, XLogP of 1.20, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-3-(2-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 90668498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).