(2S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]hexanoic acid

C14H22N3O7P — CID 135412779

IUPAC(2S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]hexanoic acid
SMILESCc1ncc(COP(=O)(O)O)c(/C=N/CCCC[C@H](N)C(=O)O)c1O
InChIInChI=1S/C14H22N3O7P/c1-9-13(18)11(10(6-17-9)8-24-25(21,22)23)7-16-5-3-2-4-12(15)14(19)20/h6-7,12,18H,2-5,8,15H2,1H3,(H,19,20)(H2,21,22,23)/b16-7+/t12-/m0/s1
InChIKeyYQSOQJORMNSDJL-QFULYMJESA-N
MW375.32 g/mol
LogP0.71
Rot. Bonds10

About (2S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]hexanoic acid

(2S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]hexanoic acid (PubChem CID 135412779) has the molecular formula C14H22N3O7P and a molecular weight of 375.32 g/mol. Its IUPAC name is (2S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]hexanoic acid
PubChem CID135412779
Molecular FormulaC14H22N3O7P
Molecular Weight375.32 g/mol
Exact Mass375.12
IUPAC Name(2S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]hexanoic acid
SMILESCc1ncc(COP(=O)(O)O)c(/C=N/CCCC[C@H](N)C(=O)O)c1O
InChIInChI=1S/C14H22N3O7P/c1-9-13(18)11(10(6-17-9)8-24-25(21,22)23)7-16-5-3-2-4-12(15)14(19)20/h6-7,12,18H,2-5,8,15H2,1H3,(H,19,20)(H2,21,22,23)/b16-7+/t12-/m0/s1
InChIKeyYQSOQJORMNSDJL-QFULYMJESA-N
XLogP0.71
TPSA175.56 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.32
LogP ≤ 50.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]hexanoic acid (CID 135412779) is (2S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]hexanoic acid is Cc1ncc(COP(=O)(O)O)c(/C=N/CCCC[C@H](N)C(=O)O)c1O.
What is the InChIKey of (2S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]hexanoic acid?
The InChIKey is YQSOQJORMNSDJL-QFULYMJESA-N. The full InChI is InChI=1S/C14H22N3O7P/c1-9-13(18)11(10(6-17-9)8-24-25(21,22)23)7-16-5-3-2-4-12(15)14(19)20/h6-7,12,18H,2-5,8,15H2,1H3,(H,19,20)(H2,21,22,23)/b16-7+/t12-/m0/s1.
What are the key properties of (2S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]hexanoic acid?
(2S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]hexanoic acid has a molecular weight of 375.32 g/mol, XLogP of 0.71, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]hexanoic acid is sourced from PubChem (CID 135412779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).