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

C13H19N2O7P — CID 135565315

IUPAC(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-3-methylbutanoic acid
SMILESCc1ncc(COP(=O)(O)O)c(/C=N/[C@H](C(=O)O)C(C)C)c1O
InChIInChI=1S/C13H19N2O7P/c1-7(2)11(13(17)18)15-5-10-9(6-22-23(19,20)21)4-14-8(3)12(10)16/h4-5,7,11,16H,6H2,1-3H3,(H,17,18)(H2,19,20,21)/b15-5+/t11-/m0/s1
InChIKeyCZSZGIWVBXFKBW-QZSDQICDSA-N
MW346.28 g/mol
LogP1.23
Rot. Bonds7

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

(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-3-methylbutanoic acid (PubChem CID 135565315) has the molecular formula C13H19N2O7P and a molecular weight of 346.28 g/mol. Its IUPAC name is (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-3-methylbutanoic acid
PubChem CID135565315
Molecular FormulaC13H19N2O7P
Molecular Weight346.28 g/mol
Exact Mass346.09
IUPAC Name(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-3-methylbutanoic acid
SMILESCc1ncc(COP(=O)(O)O)c(/C=N/[C@H](C(=O)O)C(C)C)c1O
InChIInChI=1S/C13H19N2O7P/c1-7(2)11(13(17)18)15-5-10-9(6-22-23(19,20)21)4-14-8(3)12(10)16/h4-5,7,11,16H,6H2,1-3H3,(H,17,18)(H2,19,20,21)/b15-5+/t11-/m0/s1
InChIKeyCZSZGIWVBXFKBW-QZSDQICDSA-N
XLogP1.23
TPSA149.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 51.23
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-methylbutanoic acid?
The IUPAC name of (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-3-methylbutanoic acid (CID 135565315) is (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-3-methylbutanoic acid is Cc1ncc(COP(=O)(O)O)c(/C=N/[C@H](C(=O)O)C(C)C)c1O.
What is the InChIKey of (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-3-methylbutanoic acid?
The InChIKey is CZSZGIWVBXFKBW-QZSDQICDSA-N. The full InChI is InChI=1S/C13H19N2O7P/c1-7(2)11(13(17)18)15-5-10-9(6-22-23(19,20)21)4-14-8(3)12(10)16/h4-5,7,11,16H,6H2,1-3H3,(H,17,18)(H2,19,20,21)/b15-5+/t11-/m0/s1.
What are the key properties of (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-3-methylbutanoic acid?
(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-3-methylbutanoic acid has a molecular weight of 346.28 g/mol, XLogP of 1.23, 7 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-methylbutanoic acid is sourced from PubChem (CID 135565315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).