(2S)-2-[(4-phosphono-2-pyridinyl)amino]propanoic acid

C8H11N2O5P — CID 140897400

IUPAC(2S)-2-[(4-phosphono-2-pyridinyl)amino]propanoic acid
SMILESC[C@H](Nc1cc(P(=O)(O)O)ccn1)C(=O)O
InChIInChI=1S/C8H11N2O5P/c1-5(8(11)12)10-7-4-6(2-3-9-7)16(13,14)15/h2-5H,1H3,(H,9,10)(H,11,12)(H2,13,14,15)/t5-/m0/s1
InChIKeySQPHWHJFQQLPDB-YFKPBYRVSA-N
MW246.16 g/mol
LogP-0.23
Rot. Bonds4

About (2S)-2-[(4-phosphono-2-pyridinyl)amino]propanoic acid

(2S)-2-[(4-phosphono-2-pyridinyl)amino]propanoic acid (PubChem CID 140897400) has the molecular formula C8H11N2O5P and a molecular weight of 246.16 g/mol. Its IUPAC name is (2S)-2-[(4-phosphono-2-pyridinyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-phosphono-2-pyridinyl)amino]propanoic acid
PubChem CID140897400
Molecular FormulaC8H11N2O5P
Molecular Weight246.16 g/mol
Exact Mass246.04
IUPAC Name(2S)-2-[(4-phosphono-2-pyridinyl)amino]propanoic acid
SMILESC[C@H](Nc1cc(P(=O)(O)O)ccn1)C(=O)O
InChIInChI=1S/C8H11N2O5P/c1-5(8(11)12)10-7-4-6(2-3-9-7)16(13,14)15/h2-5H,1H3,(H,9,10)(H,11,12)(H2,13,14,15)/t5-/m0/s1
InChIKeySQPHWHJFQQLPDB-YFKPBYRVSA-N
XLogP-0.23
TPSA119.75 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.16
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
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 (2S)-2-[(4-phosphono-2-pyridinyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(4-phosphono-2-pyridinyl)amino]propanoic acid (CID 140897400) is (2S)-2-[(4-phosphono-2-pyridinyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-phosphono-2-pyridinyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(4-phosphono-2-pyridinyl)amino]propanoic acid is C[C@H](Nc1cc(P(=O)(O)O)ccn1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-phosphono-2-pyridinyl)amino]propanoic acid?
The InChIKey is SQPHWHJFQQLPDB-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H11N2O5P/c1-5(8(11)12)10-7-4-6(2-3-9-7)16(13,14)15/h2-5H,1H3,(H,9,10)(H,11,12)(H2,13,14,15)/t5-/m0/s1.
What are the key properties of (2S)-2-[(4-phosphono-2-pyridinyl)amino]propanoic acid?
(2S)-2-[(4-phosphono-2-pyridinyl)amino]propanoic acid has a molecular weight of 246.16 g/mol, XLogP of -0.23, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-phosphono-2-pyridinyl)amino]propanoic acid is sourced from PubChem (CID 140897400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).