(2S)-2-[[hydroxy(phenyl)phosphinothioyl]amino]-3-methylbutanoic acid

C11H16NO3PS — CID 162652493

IUPAC(2S)-2-[[hydroxy(phenyl)phosphinothioyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NP(O)(=S)c1ccccc1)C(=O)O
InChIInChI=1S/C11H16NO3PS/c1-8(2)10(11(13)14)12-16(15,17)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,13,14)(H2,12,15,17)/t10-,16?/m0/s1
InChIKeyZHFRHACNGSIYKL-VQVVDHBBSA-N
MW273.29 g/mol
LogP1.31
Rot. Bonds5

About (2S)-2-[[hydroxy(phenyl)phosphinothioyl]amino]-3-methylbutanoic acid

(2S)-2-[[hydroxy(phenyl)phosphinothioyl]amino]-3-methylbutanoic acid (PubChem CID 162652493) has the molecular formula C11H16NO3PS and a molecular weight of 273.29 g/mol. Its IUPAC name is (2S)-2-[[hydroxy(phenyl)phosphinothioyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[hydroxy(phenyl)phosphinothioyl]amino]-3-methylbutanoic acid
PubChem CID162652493
Molecular FormulaC11H16NO3PS
Molecular Weight273.29 g/mol
Exact Mass273.06
IUPAC Name(2S)-2-[[hydroxy(phenyl)phosphinothioyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NP(O)(=S)c1ccccc1)C(=O)O
InChIInChI=1S/C11H16NO3PS/c1-8(2)10(11(13)14)12-16(15,17)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,13,14)(H2,12,15,17)/t10-,16?/m0/s1
InChIKeyZHFRHACNGSIYKL-VQVVDHBBSA-N
XLogP1.31
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.31
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]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[hydroxy(phenyl)phosphinothioyl]amino]-3-methylbutanoic acid (CID 162652493) is (2S)-2-[[hydroxy(phenyl)phosphinothioyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[hydroxy(phenyl)phosphinothioyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[hydroxy(phenyl)phosphinothioyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NP(O)(=S)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[hydroxy(phenyl)phosphinothioyl]amino]-3-methylbutanoic acid?
The InChIKey is ZHFRHACNGSIYKL-VQVVDHBBSA-N. The full InChI is InChI=1S/C11H16NO3PS/c1-8(2)10(11(13)14)12-16(15,17)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,13,14)(H2,12,15,17)/t10-,16?/m0/s1.
What are the key properties of (2S)-2-[[hydroxy(phenyl)phosphinothioyl]amino]-3-methylbutanoic acid?
(2S)-2-[[hydroxy(phenyl)phosphinothioyl]amino]-3-methylbutanoic acid has a molecular weight of 273.29 g/mol, XLogP of 1.31, 5 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]-3-methylbutanoic acid is sourced from PubChem (CID 162652493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).