(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylbutanoic acid

C15H20O4 — CID 174297435

IUPAC(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylbutanoic acid
SMILESCC(c1ccccc1)[C@H](C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C15H20O4/c1-10(11-8-6-5-7-9-11)12(13(16)17)14(18)19-15(2,3)4/h5-10,12H,1-4H3,(H,16,17)/t10?,12-/m1/s1
InChIKeyRJJSJEHHVWVJHW-TVKKRMFBSA-N
MW264.32 g/mol
LogP2.83
Rot. Bonds4

About (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylbutanoic acid

(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylbutanoic acid (PubChem CID 174297435) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylbutanoic acid
PubChem CID174297435
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylbutanoic acid
SMILESCC(c1ccccc1)[C@H](C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C15H20O4/c1-10(11-8-6-5-7-9-11)12(13(16)17)14(18)19-15(2,3)4/h5-10,12H,1-4H3,(H,16,17)/t10?,12-/m1/s1
InChIKeyRJJSJEHHVWVJHW-TVKKRMFBSA-N
XLogP2.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate
CID 571985
2-acetyl-3-phenylbutanoic acid
CID 12561389
4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid
CID 67209446
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid
CID 67209959
tert-butyl 2-benzhydryloxypropanoate
CID 19020212
(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid
CID 122198711
2-[amino-(3-chlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 53445020
tert-butyl 3-methyl-2-phenylpentanoate
CID 63896641
(2S)-3-methyl-2-[(1S)-1-phenylethyl]but-3-enoic acid
CID 101139804
tert-butyl 3-chloro-3-oxo-2-phenylpropanoate
CID 20529658
tert-butyl (3R,4S)-3-hydroxy-4-phenylpentanoate
CID 101129799
tert-butyl 2-(4-methylphenyl)-2-phenylacetate
CID 142375777

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylbutanoic acid?
The IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylbutanoic acid (CID 174297435) is (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylbutanoic acid.
What is the SMILES notation for (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylbutanoic acid?
The canonical SMILES for (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylbutanoic acid is CC(c1ccccc1)[C@H](C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylbutanoic acid?
The InChIKey is RJJSJEHHVWVJHW-TVKKRMFBSA-N. The full InChI is InChI=1S/C15H20O4/c1-10(11-8-6-5-7-9-11)12(13(16)17)14(18)19-15(2,3)4/h5-10,12H,1-4H3,(H,16,17)/t10?,12-/m1/s1.
What are the key properties of (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylbutanoic acid?
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylbutanoic acid has a molecular weight of 264.32 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylbutanoic acid is sourced from PubChem (CID 174297435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).