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

C15H24N3O9P — CID 24963050

IUPAC(2S,6S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]heptanedioic acid
SMILESCc1ncc(COP(=O)(O)O)c(CN[C@@H](CCC[C@H](N)C(=O)O)C(=O)O)c1O
InChIInChI=1S/C15H24N3O9P/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/h5,11-12,18-19H,2-4,6-7,16H2,1H3,(H,20,21)(H,22,23)(H2,24,25,26)/t11-,12-/m0/s1
InChIKeyAEPLLCAFHXWECU-RYUDHWBXSA-N
MW421.34 g/mol
LogP-0.17
Rot. Bonds12

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

(2S,6S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]heptanedioic acid (PubChem CID 24963050) has the molecular formula C15H24N3O9P and a molecular weight of 421.34 g/mol. Its IUPAC name is (2S,6S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]heptanedioic acid.

Molecular Properties

Compound Name(2S,6S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]heptanedioic acid
PubChem CID24963050
Molecular FormulaC15H24N3O9P
Molecular Weight421.34 g/mol
Exact Mass421.13
IUPAC Name(2S,6S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]heptanedioic acid
SMILESCc1ncc(COP(=O)(O)O)c(CN[C@@H](CCC[C@H](N)C(=O)O)C(=O)O)c1O
InChIInChI=1S/C15H24N3O9P/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/h5,11-12,18-19H,2-4,6-7,16H2,1H3,(H,20,21)(H,22,23)(H2,24,25,26)/t11-,12-/m0/s1
InChIKeyAEPLLCAFHXWECU-RYUDHWBXSA-N
XLogP-0.17
TPSA212.53 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.34
LogP ≤ 5-0.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

CID 104817
CID 104817
CID 1053
CID 1053
CID 1055
CID 1055
CID 446862
CID 446862
CID 115198
CID 115198
CID 177532046
CID 177532046
CID 5288538
CID 5288538
CID 95687
CID 95687
CID 447104
CID 447104
CID 24794348
CID 24794348
CID 444773
CID 444773
CID 447742
CID 447742

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]heptanedioic acid?
The IUPAC name of (2S,6S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]heptanedioic acid (CID 24963050) is (2S,6S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]heptanedioic acid.
What is the SMILES notation for (2S,6S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]heptanedioic acid?
The canonical SMILES for (2S,6S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]heptanedioic acid is Cc1ncc(COP(=O)(O)O)c(CN[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]methylamino]heptanedioic acid?
The InChIKey is AEPLLCAFHXWECU-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H24N3O9P/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/h5,11-12,18-19H,2-4,6-7,16H2,1H3,(H,20,21)(H,22,23)(H2,24,25,26)/t11-,12-/m0/s1.
What are the key properties of (2S,6S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]heptanedioic acid?
(2S,6S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]heptanedioic acid has a molecular weight of 421.34 g/mol, XLogP of -0.17, 12 rotatable bonds, 7 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]methylamino]heptanedioic acid is sourced from PubChem (CID 24963050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).