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

C12H18NO3PS — CID 162657563

IUPAC(2S,3S)-2-[[hydroxy(phenyl)phosphinothioyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NP(O)(=S)c1ccccc1)C(=O)O
InChIInChI=1S/C12H18NO3PS/c1-3-9(2)11(12(14)15)13-17(16,18)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,14,15)(H2,13,16,18)/t9-,11-,17?/m0/s1
InChIKeyQLDQRQJZKIMRAJ-MAFUYUMWSA-N
MW287.32 g/mol
LogP1.70
Rot. Bonds6

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

(2S,3S)-2-[[hydroxy(phenyl)phosphinothioyl]amino]-3-methylpentanoic acid (PubChem CID 162657563) has the molecular formula C12H18NO3PS and a molecular weight of 287.32 g/mol. Its IUPAC name is (2S,3S)-2-[[hydroxy(phenyl)phosphinothioyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[hydroxy(phenyl)phosphinothioyl]amino]-3-methylpentanoic acid
PubChem CID162657563
Molecular FormulaC12H18NO3PS
Molecular Weight287.32 g/mol
Exact Mass287.07
IUPAC Name(2S,3S)-2-[[hydroxy(phenyl)phosphinothioyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NP(O)(=S)c1ccccc1)C(=O)O
InChIInChI=1S/C12H18NO3PS/c1-3-9(2)11(12(14)15)13-17(16,18)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,14,15)(H2,13,16,18)/t9-,11-,17?/m0/s1
InChIKeyQLDQRQJZKIMRAJ-MAFUYUMWSA-N
XLogP1.70
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.70
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,3S)-2-[[hydroxy(phenyl)phosphinothioyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[hydroxy(phenyl)phosphinothioyl]amino]-3-methylpentanoic acid (CID 162657563) is (2S,3S)-2-[[hydroxy(phenyl)phosphinothioyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[hydroxy(phenyl)phosphinothioyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[hydroxy(phenyl)phosphinothioyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NP(O)(=S)c1ccccc1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[hydroxy(phenyl)phosphinothioyl]amino]-3-methylpentanoic acid?
The InChIKey is QLDQRQJZKIMRAJ-MAFUYUMWSA-N. The full InChI is InChI=1S/C12H18NO3PS/c1-3-9(2)11(12(14)15)13-17(16,18)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,14,15)(H2,13,16,18)/t9-,11-,17?/m0/s1.
What are the key properties of (2S,3S)-2-[[hydroxy(phenyl)phosphinothioyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[hydroxy(phenyl)phosphinothioyl]amino]-3-methylpentanoic acid has a molecular weight of 287.32 g/mol, XLogP of 1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[hydroxy(phenyl)phosphinothioyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 162657563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).