2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy(naphthalen-2-ylmethyl)phosphoryl]propanoic acid

C20H21N2O4P — CID 68804424

IUPAC2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy(naphthalen-2-ylmethyl)phosphoryl]propanoic acid
SMILESNc1ccc(CC(CP(=O)(O)Cc2ccc3ccccc3c2)C(=O)O)cn1
InChIInChI=1S/C20H21N2O4P/c21-19-8-6-14(11-22-19)9-18(20(23)24)13-27(25,26)12-15-5-7-16-3-1-2-4-17(16)10-15/h1-8,10-11,18H,9,12-13H2,(H2,21,22)(H,23,24)(H,25,26)
InChIKeyJVRIDIGNAVXNMO-UHFFFAOYSA-N
MW384.37 g/mol
LogP3.53
Rot. Bonds7

About 2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy(naphthalen-2-ylmethyl)phosphoryl]propanoic acid

2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy(naphthalen-2-ylmethyl)phosphoryl]propanoic acid (PubChem CID 68804424) has the molecular formula C20H21N2O4P and a molecular weight of 384.37 g/mol. Its IUPAC name is 2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy(naphthalen-2-ylmethyl)phosphoryl]propanoic acid.

Molecular Properties

Compound Name2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy(naphthalen-2-ylmethyl)phosphoryl]propanoic acid
PubChem CID68804424
Molecular FormulaC20H21N2O4P
Molecular Weight384.37 g/mol
Exact Mass384.12
IUPAC Name2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy(naphthalen-2-ylmethyl)phosphoryl]propanoic acid
SMILESNc1ccc(CC(CP(=O)(O)Cc2ccc3ccccc3c2)C(=O)O)cn1
InChIInChI=1S/C20H21N2O4P/c21-19-8-6-14(11-22-19)9-18(20(23)24)13-27(25,26)12-15-5-7-16-3-1-2-4-17(16)10-15/h1-8,10-11,18H,9,12-13H2,(H2,21,22)(H,23,24)(H,25,26)
InChIKeyJVRIDIGNAVXNMO-UHFFFAOYSA-N
XLogP3.53
TPSA113.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy(naphthalen-2-ylmethyl)phosphoryl]propanoic acid?
The IUPAC name of 2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy(naphthalen-2-ylmethyl)phosphoryl]propanoic acid (CID 68804424) is 2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy(naphthalen-2-ylmethyl)phosphoryl]propanoic acid.
What is the SMILES notation for 2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy(naphthalen-2-ylmethyl)phosphoryl]propanoic acid?
The canonical SMILES for 2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy(naphthalen-2-ylmethyl)phosphoryl]propanoic acid is Nc1ccc(CC(CP(=O)(O)Cc2ccc3ccccc3c2)C(=O)O)cn1.
What is the InChIKey of 2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy(naphthalen-2-ylmethyl)phosphoryl]propanoic acid?
The InChIKey is JVRIDIGNAVXNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N2O4P/c21-19-8-6-14(11-22-19)9-18(20(23)24)13-27(25,26)12-15-5-7-16-3-1-2-4-17(16)10-15/h1-8,10-11,18H,9,12-13H2,(H2,21,22)(H,23,24)(H,25,26).
What are the key properties of 2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy(naphthalen-2-ylmethyl)phosphoryl]propanoic acid?
2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy(naphthalen-2-ylmethyl)phosphoryl]propanoic acid has a molecular weight of 384.37 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy(naphthalen-2-ylmethyl)phosphoryl]propanoic acid is sourced from PubChem (CID 68804424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).