2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy-[[4-(thiadiazol-4-yl)phenyl]methyl]phosphoryl]propanoic acid

C18H19N4O4PS — CID 68805894

IUPAC2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy-[[4-(thiadiazol-4-yl)phenyl]methyl]phosphoryl]propanoic acid
SMILESNc1ccc(CC(CP(=O)(O)Cc2ccc(-c3csnn3)cc2)C(=O)O)cn1
InChIInChI=1S/C18H19N4O4PS/c19-17-6-3-13(8-20-17)7-15(18(23)24)10-27(25,26)9-12-1-4-14(5-2-12)16-11-28-22-21-16/h1-6,8,11,15H,7,9-10H2,(H2,19,20)(H,23,24)(H,25,26)
InChIKeyFMJMSDGBVRSXLS-UHFFFAOYSA-N
MW418.42 g/mol
LogP2.90
Rot. Bonds8

About 2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy-[[4-(thiadiazol-4-yl)phenyl]methyl]phosphoryl]propanoic acid

2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy-[[4-(thiadiazol-4-yl)phenyl]methyl]phosphoryl]propanoic acid (PubChem CID 68805894) has the molecular formula C18H19N4O4PS and a molecular weight of 418.42 g/mol. Its IUPAC name is 2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy-[[4-(thiadiazol-4-yl)phenyl]methyl]phosphoryl]propanoic acid.

Molecular Properties

Compound Name2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy-[[4-(thiadiazol-4-yl)phenyl]methyl]phosphoryl]propanoic acid
PubChem CID68805894
Molecular FormulaC18H19N4O4PS
Molecular Weight418.42 g/mol
Exact Mass418.09
IUPAC Name2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy-[[4-(thiadiazol-4-yl)phenyl]methyl]phosphoryl]propanoic acid
SMILESNc1ccc(CC(CP(=O)(O)Cc2ccc(-c3csnn3)cc2)C(=O)O)cn1
InChIInChI=1S/C18H19N4O4PS/c19-17-6-3-13(8-20-17)7-15(18(23)24)10-27(25,26)9-12-1-4-14(5-2-12)16-11-28-22-21-16/h1-6,8,11,15H,7,9-10H2,(H2,19,20)(H,23,24)(H,25,26)
InChIKeyFMJMSDGBVRSXLS-UHFFFAOYSA-N
XLogP2.90
TPSA139.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-Amino-3-pyridinyl)methyl]-3-[hydroxy-[(4-methylphenyl)methyl]phosphoryl]propanoic acid
CID 68804309
2-[(6-Amino-3-pyridinyl)methyl]-3-[hydroxy-[(4-phenylphenyl)methyl]phosphoryl]propanoic acid
CID 68804366
2-(6-Amino-pyridin-3-ylmethyl)-3-[hydroxy-(3-phenyl-propyl)-phosphinoyl]-propionic acid
CID 69302990

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy-[[4-(thiadiazol-4-yl)phenyl]methyl]phosphoryl]propanoic acid?
The IUPAC name of 2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy-[[4-(thiadiazol-4-yl)phenyl]methyl]phosphoryl]propanoic acid (CID 68805894) is 2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy-[[4-(thiadiazol-4-yl)phenyl]methyl]phosphoryl]propanoic acid.
What is the SMILES notation for 2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy-[[4-(thiadiazol-4-yl)phenyl]methyl]phosphoryl]propanoic acid?
The canonical SMILES for 2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy-[[4-(thiadiazol-4-yl)phenyl]methyl]phosphoryl]propanoic acid is Nc1ccc(CC(CP(=O)(O)Cc2ccc(-c3csnn3)cc2)C(=O)O)cn1.
What is the InChIKey of 2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy-[[4-(thiadiazol-4-yl)phenyl]methyl]phosphoryl]propanoic acid?
The InChIKey is FMJMSDGBVRSXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N4O4PS/c19-17-6-3-13(8-20-17)7-15(18(23)24)10-27(25,26)9-12-1-4-14(5-2-12)16-11-28-22-21-16/h1-6,8,11,15H,7,9-10H2,(H2,19,20)(H,23,24)(H,25,26).
What are the key properties of 2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy-[[4-(thiadiazol-4-yl)phenyl]methyl]phosphoryl]propanoic acid?
2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy-[[4-(thiadiazol-4-yl)phenyl]methyl]phosphoryl]propanoic acid has a molecular weight of 418.42 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy-[[4-(thiadiazol-4-yl)phenyl]methyl]phosphoryl]propanoic acid is sourced from PubChem (CID 68805894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).