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

C12H19N2O7PS — CID 126476629

IUPAC(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-sulfanylbutanoic acid
SMILESCc1ncc(COP(=O)(O)O)c(CN[C@@H](CCS)C(=O)O)c1O
InChIInChI=1S/C12H19N2O7PS/c1-7-11(15)9(5-14-10(2-3-23)12(16)17)8(4-13-7)6-21-22(18,19)20/h4,10,14-15,23H,2-3,5-6H2,1H3,(H,16,17)(H2,18,19,20)/t10-/m0/s1
InChIKeyPXCMMZUTCUCUSM-JTQLQIEISA-N
MW366.33 g/mol
LogP0.57
Rot. Bonds9

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

(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-sulfanylbutanoic acid (PubChem CID 126476629) has the molecular formula C12H19N2O7PS and a molecular weight of 366.33 g/mol. Its IUPAC name is (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-sulfanylbutanoic acid
PubChem CID126476629
Molecular FormulaC12H19N2O7PS
Molecular Weight366.33 g/mol
Exact Mass366.07
IUPAC Name(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-sulfanylbutanoic acid
SMILESCc1ncc(COP(=O)(O)O)c(CN[C@@H](CCS)C(=O)O)c1O
InChIInChI=1S/C12H19N2O7PS/c1-7-11(15)9(5-14-10(2-3-23)12(16)17)8(4-13-7)6-21-22(18,19)20/h4,10,14-15,23H,2-3,5-6H2,1H3,(H,16,17)(H2,18,19,20)/t10-/m0/s1
InChIKeyPXCMMZUTCUCUSM-JTQLQIEISA-N
XLogP0.57
TPSA149.21 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.33
LogP ≤ 50.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', '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]-4-sulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-sulfanylbutanoic acid (CID 126476629) is (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-sulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-sulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-sulfanylbutanoic acid is Cc1ncc(COP(=O)(O)O)c(CN[C@@H](CCS)C(=O)O)c1O.
What is the InChIKey of (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-sulfanylbutanoic acid?
The InChIKey is PXCMMZUTCUCUSM-JTQLQIEISA-N. The full InChI is InChI=1S/C12H19N2O7PS/c1-7-11(15)9(5-14-10(2-3-23)12(16)17)8(4-13-7)6-21-22(18,19)20/h4,10,14-15,23H,2-3,5-6H2,1H3,(H,16,17)(H2,18,19,20)/t10-/m0/s1.
What are the key properties of (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-sulfanylbutanoic acid?
(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-sulfanylbutanoic acid has a molecular weight of 366.33 g/mol, XLogP of 0.57, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-sulfanylbutanoic acid is sourced from PubChem (CID 126476629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).