2-[(2S,3R)-3-tert-butyl-4-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-2-yl]-2-methylpropanoic acid

C16H23O5P — CID 134563039

IUPAC2-[(2S,3R)-3-tert-butyl-4-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-2-yl]-2-methylpropanoic acid
SMILESCOc1cccc2c1[P@](=O)(C(C)(C)C)[C@@H](C(C)(C)C(=O)O)O2
InChIInChI=1S/C16H23O5P/c1-15(2,3)22(19)12-10(20-6)8-7-9-11(12)21-14(22)16(4,5)13(17)18/h7-9,14H,1-6H3,(H,17,18)/t14-,22+/m0/s1
InChIKeyPMHAPHFWYGCYRS-RCDICMHDSA-N
MW326.33 g/mol
LogP3.31
Rot. Bonds3

About 2-[(2S,3R)-3-tert-butyl-4-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-2-yl]-2-methylpropanoic acid

2-[(2S,3R)-3-tert-butyl-4-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-2-yl]-2-methylpropanoic acid (PubChem CID 134563039) has the molecular formula C16H23O5P and a molecular weight of 326.33 g/mol. Its IUPAC name is 2-[(2S,3R)-3-tert-butyl-4-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-2-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2S,3R)-3-tert-butyl-4-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-2-yl]-2-methylpropanoic acid
PubChem CID134563039
Molecular FormulaC16H23O5P
Molecular Weight326.33 g/mol
Exact Mass326.13
IUPAC Name2-[(2S,3R)-3-tert-butyl-4-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-2-yl]-2-methylpropanoic acid
SMILESCOc1cccc2c1[P@](=O)(C(C)(C)C)[C@@H](C(C)(C)C(=O)O)O2
InChIInChI=1S/C16H23O5P/c1-15(2,3)22(19)12-10(20-6)8-7-9-11(12)21-14(22)16(4,5)13(17)18/h7-9,14H,1-6H3,(H,17,18)/t14-,22+/m0/s1
InChIKeyPMHAPHFWYGCYRS-RCDICMHDSA-N
XLogP3.31
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-(2-methoxypropan-2-yl)-2H-1,3λ5-benzoxaphosphole 3-oxide
CID 134563023
3-tert-butyl-2-(3-tert-butyl-4-methoxy-3-oxo-1-phenyl-2H-1,3λ5-benzazaphosphol-2-yl)-4-methoxy-1-phenyl-2H-1,3λ5-benzazaphosphole 3-oxide
CID 134572645
(2S,3R)-3-tert-butyl-2-[(2S,3R)-3-tert-butyl-3-oxo-4-phenyl-2H-1,3λ5-benzoxaphosphol-2-yl]-4-phenyl-2H-1,3λ5-benzoxaphosphole 3-oxide
CID 70936613
(2R)-3-tert-butyl-2-[(2R)-3-tert-butyl-4-methoxy-2H-1,3-benzoxaphosphol-2-yl]-4-methoxy-2H-1,3-benzoxaphosphole
CID 134949456
3-tert-butyl-4-methoxy-3-oxo-N-phenyl-2H-1,3λ5-benzazaphosphole-1-carboxamide
CID 134575325
1-(2,6-dimethoxyphenyl)-2-(dimethylamino)-2-methylpropan-1-one
CID 116810027
2-[ethyl-(2-hydroxy-3-methoxybenzoyl)amino]-2-methylpropanoic acid
CID 62818583
(2S)-4-[3,5-bis(3,5-dimethoxyphenyl)-2,6-dimethoxyphenyl]-3-tert-butyl-2-methyl-2H-1,3λ5-benzoxaphosphole 3-oxide
CID 134562976
4-(2-methoxy-N-methylanilino)-2,2-dimethylbutanoic acid
CID 65247680
2-[1-(2-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 65060788
2-[(3R)-4-methoxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 129462509
3-(2-acetamido-3-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117417062

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-3-tert-butyl-4-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-2-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[(2S,3R)-3-tert-butyl-4-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-2-yl]-2-methylpropanoic acid (CID 134563039) is 2-[(2S,3R)-3-tert-butyl-4-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-2-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2S,3R)-3-tert-butyl-4-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-2-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(2S,3R)-3-tert-butyl-4-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-2-yl]-2-methylpropanoic acid is COc1cccc2c1[P@](=O)(C(C)(C)C)[C@@H](C(C)(C)C(=O)O)O2.
What is the InChIKey of 2-[(2S,3R)-3-tert-butyl-4-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-2-yl]-2-methylpropanoic acid?
The InChIKey is PMHAPHFWYGCYRS-RCDICMHDSA-N. The full InChI is InChI=1S/C16H23O5P/c1-15(2,3)22(19)12-10(20-6)8-7-9-11(12)21-14(22)16(4,5)13(17)18/h7-9,14H,1-6H3,(H,17,18)/t14-,22+/m0/s1.
What are the key properties of 2-[(2S,3R)-3-tert-butyl-4-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-2-yl]-2-methylpropanoic acid?
2-[(2S,3R)-3-tert-butyl-4-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-2-yl]-2-methylpropanoic acid has a molecular weight of 326.33 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-3-tert-butyl-4-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 134563039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).