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

C17H21N2O7P — CID 90668497

IUPAC(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-3-phenylpropanoic acid
SMILESCc1ncc(COP(=O)(O)O)c(CN[C@@H](Cc2ccccc2)C(=O)O)c1O
InChIInChI=1S/C17H21N2O7P/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/h2-6,8,15,19-20H,7,9-10H2,1H3,(H,21,22)(H2,23,24,25)/t15-/m0/s1
InChIKeyJXJRIGSOQAQLLI-HNNXBMFYSA-N
MW396.34 g/mol
LogP1.49
Rot. Bonds9

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

(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-3-phenylpropanoic acid (PubChem CID 90668497) has the molecular formula C17H21N2O7P and a molecular weight of 396.34 g/mol. Its IUPAC name is (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-3-phenylpropanoic acid
PubChem CID90668497
Molecular FormulaC17H21N2O7P
Molecular Weight396.34 g/mol
Exact Mass396.11
IUPAC Name(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-3-phenylpropanoic acid
SMILESCc1ncc(COP(=O)(O)O)c(CN[C@@H](Cc2ccccc2)C(=O)O)c1O
InChIInChI=1S/C17H21N2O7P/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/h2-6,8,15,19-20H,7,9-10H2,1H3,(H,21,22)(H2,23,24,25)/t15-/m0/s1
InChIKeyJXJRIGSOQAQLLI-HNNXBMFYSA-N
XLogP1.49
TPSA149.21 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.34
LogP ≤ 51.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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]methylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-3-phenylpropanoic acid (CID 90668497) is (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-3-phenylpropanoic acid is Cc1ncc(COP(=O)(O)O)c(CN[C@@H](Cc2ccccc2)C(=O)O)c1O.
What is the InChIKey of (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-3-phenylpropanoic acid?
The InChIKey is JXJRIGSOQAQLLI-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21N2O7P/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/h2-6,8,15,19-20H,7,9-10H2,1H3,(H,21,22)(H2,23,24,25)/t15-/m0/s1.
What are the key properties of (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-3-phenylpropanoic acid?
(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-3-phenylpropanoic acid has a molecular weight of 396.34 g/mol, XLogP of 1.49, 9 rotatable bonds, 5 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]methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 90668497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).