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

C15H22N3O9P — CID 137349883

IUPAC(2S,6S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]heptanedioic acid
SMILESCc1ncc(COP(=O)(O)O)c(/C=N/[C@@H](CCC[C@H](N)C(=O)O)C(=O)O)c1O
InChIInChI=1S/C15H22N3O9P/c1-8-13(19)10(9(5-17-8)7-27-28(24,25)26)6-18-12(15(22)23)4-2-3-11(16)14(20)21/h5-6,11-12,19H,2-4,7,16H2,1H3,(H,20,21)(H,22,23)(H2,24,25,26)/b18-6+/t11-,12-/m0/s1
InChIKeyVHNMKXLQZMEZSG-NTQSYZAISA-N
MW419.33 g/mol
LogP0.16
Rot. Bonds11

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

(2S,6S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]heptanedioic acid (PubChem CID 137349883) has the molecular formula C15H22N3O9P and a molecular weight of 419.33 g/mol. Its IUPAC name is (2S,6S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]heptanedioic acid.

Molecular Properties

Compound Name(2S,6S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]heptanedioic acid
PubChem CID137349883
Molecular FormulaC15H22N3O9P
Molecular Weight419.33 g/mol
Exact Mass419.11
IUPAC Name(2S,6S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]heptanedioic acid
SMILESCc1ncc(COP(=O)(O)O)c(/C=N/[C@@H](CCC[C@H](N)C(=O)O)C(=O)O)c1O
InChIInChI=1S/C15H22N3O9P/c1-8-13(19)10(9(5-17-8)7-27-28(24,25)26)6-18-12(15(22)23)4-2-3-11(16)14(20)21/h5-6,11-12,19H,2-4,7,16H2,1H3,(H,20,21)(H,22,23)(H2,24,25,26)/b18-6+/t11-,12-/m0/s1
InChIKeyVHNMKXLQZMEZSG-NTQSYZAISA-N
XLogP0.16
TPSA212.86 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.33
LogP ≤ 50.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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,6S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]heptanedioic acid?
The IUPAC name of (2S,6S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]heptanedioic acid (CID 137349883) is (2S,6S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]heptanedioic acid.
What is the SMILES notation for (2S,6S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]heptanedioic acid?
The canonical SMILES for (2S,6S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]heptanedioic acid is Cc1ncc(COP(=O)(O)O)c(/C=N/[C@@H](CCC[C@H](N)C(=O)O)C(=O)O)c1O.
What is the InChIKey of (2S,6S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]heptanedioic acid?
The InChIKey is VHNMKXLQZMEZSG-NTQSYZAISA-N. The full InChI is InChI=1S/C15H22N3O9P/c1-8-13(19)10(9(5-17-8)7-27-28(24,25)26)6-18-12(15(22)23)4-2-3-11(16)14(20)21/h5-6,11-12,19H,2-4,7,16H2,1H3,(H,20,21)(H,22,23)(H2,24,25,26)/b18-6+/t11-,12-/m0/s1.
What are the key properties of (2S,6S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]heptanedioic acid?
(2S,6S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]heptanedioic acid has a molecular weight of 419.33 g/mol, XLogP of 0.16, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]heptanedioic acid is sourced from PubChem (CID 137349883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).