(2S)-2-[[hydroxy(phenyl)phosphinothioyl]amino]propanoic acid

C9H12NO3PS — CID 162651276

IUPAC(2S)-2-[[hydroxy(phenyl)phosphinothioyl]amino]propanoic acid
SMILESC[C@H](NP(O)(=S)c1ccccc1)C(=O)O
InChIInChI=1S/C9H12NO3PS/c1-7(9(11)12)10-14(13,15)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H2,10,13,15)/t7-,14?/m0/s1
InChIKeyIAODGSOOOVJXMP-CVSPRKDYSA-N
MW245.24 g/mol
LogP0.68
Rot. Bonds4

About (2S)-2-[[hydroxy(phenyl)phosphinothioyl]amino]propanoic acid

(2S)-2-[[hydroxy(phenyl)phosphinothioyl]amino]propanoic acid (PubChem CID 162651276) has the molecular formula C9H12NO3PS and a molecular weight of 245.24 g/mol. Its IUPAC name is (2S)-2-[[hydroxy(phenyl)phosphinothioyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[hydroxy(phenyl)phosphinothioyl]amino]propanoic acid
PubChem CID162651276
Molecular FormulaC9H12NO3PS
Molecular Weight245.24 g/mol
Exact Mass245.03
IUPAC Name(2S)-2-[[hydroxy(phenyl)phosphinothioyl]amino]propanoic acid
SMILESC[C@H](NP(O)(=S)c1ccccc1)C(=O)O
InChIInChI=1S/C9H12NO3PS/c1-7(9(11)12)10-14(13,15)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H2,10,13,15)/t7-,14?/m0/s1
InChIKeyIAODGSOOOVJXMP-CVSPRKDYSA-N
XLogP0.68
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[[hydroxy(phenyl)phosphinothioyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[hydroxy(phenyl)phosphinothioyl]amino]propanoic acid (CID 162651276) is (2S)-2-[[hydroxy(phenyl)phosphinothioyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[hydroxy(phenyl)phosphinothioyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[hydroxy(phenyl)phosphinothioyl]amino]propanoic acid is C[C@H](NP(O)(=S)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[hydroxy(phenyl)phosphinothioyl]amino]propanoic acid?
The InChIKey is IAODGSOOOVJXMP-CVSPRKDYSA-N. The full InChI is InChI=1S/C9H12NO3PS/c1-7(9(11)12)10-14(13,15)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H2,10,13,15)/t7-,14?/m0/s1.
What are the key properties of (2S)-2-[[hydroxy(phenyl)phosphinothioyl]amino]propanoic acid?
(2S)-2-[[hydroxy(phenyl)phosphinothioyl]amino]propanoic acid has a molecular weight of 245.24 g/mol, XLogP of 0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[hydroxy(phenyl)phosphinothioyl]amino]propanoic acid is sourced from PubChem (CID 162651276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).