(2S)-2-bis(phenylmethoxy)phosphoryloxy-2,3-dimethylbutanoic acid

C20H25O6P — CID 67243395

IUPAC(2S)-2-bis(phenylmethoxy)phosphoryloxy-2,3-dimethylbutanoic acid
SMILESCC(C)[C@](C)(OP(=O)(OCc1ccccc1)OCc1ccccc1)C(=O)O
InChIInChI=1S/C20H25O6P/c1-16(2)20(3,19(21)22)26-27(23,24-14-17-10-6-4-7-11-17)25-15-18-12-8-5-9-13-18/h4-13,16H,14-15H2,1-3H3,(H,21,22)/t20-/m0/s1
InChIKeyJJAWHICFHUVBCQ-FQEVSTJZSA-N
MW392.39 g/mol
LogP5.04
Rot. Bonds10

About (2S)-2-bis(phenylmethoxy)phosphoryloxy-2,3-dimethylbutanoic acid

(2S)-2-bis(phenylmethoxy)phosphoryloxy-2,3-dimethylbutanoic acid (PubChem CID 67243395) has the molecular formula C20H25O6P and a molecular weight of 392.39 g/mol. Its IUPAC name is (2S)-2-bis(phenylmethoxy)phosphoryloxy-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-bis(phenylmethoxy)phosphoryloxy-2,3-dimethylbutanoic acid
PubChem CID67243395
Molecular FormulaC20H25O6P
Molecular Weight392.39 g/mol
Exact Mass392.14
IUPAC Name(2S)-2-bis(phenylmethoxy)phosphoryloxy-2,3-dimethylbutanoic acid
SMILESCC(C)[C@](C)(OP(=O)(OCc1ccccc1)OCc1ccccc1)C(=O)O
InChIInChI=1S/C20H25O6P/c1-16(2)20(3,19(21)22)26-27(23,24-14-17-10-6-4-7-11-17)25-15-18-12-8-5-9-13-18/h4-13,16H,14-15H2,1-3H3,(H,21,22)/t20-/m0/s1
InChIKeyJJAWHICFHUVBCQ-FQEVSTJZSA-N
XLogP5.04
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.39
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-bis(phenylmethoxy)phosphoryloxy-2,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-bis(phenylmethoxy)phosphoryloxy-2,3-dimethylbutanoic acid (CID 67243395) is (2S)-2-bis(phenylmethoxy)phosphoryloxy-2,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-bis(phenylmethoxy)phosphoryloxy-2,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-bis(phenylmethoxy)phosphoryloxy-2,3-dimethylbutanoic acid is CC(C)[C@](C)(OP(=O)(OCc1ccccc1)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-bis(phenylmethoxy)phosphoryloxy-2,3-dimethylbutanoic acid?
The InChIKey is JJAWHICFHUVBCQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H25O6P/c1-16(2)20(3,19(21)22)26-27(23,24-14-17-10-6-4-7-11-17)25-15-18-12-8-5-9-13-18/h4-13,16H,14-15H2,1-3H3,(H,21,22)/t20-/m0/s1.
What are the key properties of (2S)-2-bis(phenylmethoxy)phosphoryloxy-2,3-dimethylbutanoic acid?
(2S)-2-bis(phenylmethoxy)phosphoryloxy-2,3-dimethylbutanoic acid has a molecular weight of 392.39 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bis(phenylmethoxy)phosphoryloxy-2,3-dimethylbutanoic acid is sourced from PubChem (CID 67243395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).