(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C15H20O4 — CID 11482453

IUPAC(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)C[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H20O4/c1-15(2,3)19-13(16)10-12(14(17)18)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,18)/t12-/m0/s1
InChIKeyTWMRLCPQQCHIBH-LBPRGKRZSA-N
MW264.32 g/mol
LogP2.66
Rot. Bonds5

About (2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 11482453) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID11482453
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)C[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H20O4/c1-15(2,3)19-13(16)10-12(14(17)18)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,18)/t12-/m0/s1
InChIKeyTWMRLCPQQCHIBH-LBPRGKRZSA-N
XLogP2.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
ditert-butyl (3R)-4-oxo-3-[(4-phenylphenyl)methyl]heptanedioate
CID 148687228
tert-butyl (3S)-3-benzyl-4-sulfanylbutanoate
CID 157400335
(2R)-2-[(2-isocyanophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 167414774
(2R)-4-[(2-methylpropan-2-yl)oxy]-2-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid
CID 146584073
ditert-butyl 2-(2-phenylethyl)butanedioate
CID 57202086
tert-butyl (3R,5S)-3,5-dichloro-6-phenylhexanoate
CID 122388224
(2S)-2-[[(2R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-3-phenylpropanoic acid
CID 158096887
tert-butyl (3R)-3-benzyl-4-oxo-4-[[2-oxo-2-[2-oxo-2-(2-phenylethylamino)ethoxy]ethyl]amino]butanoate
CID 58406255
(2R)-4-(9H-fluoren-9-ylmethoxy)-2-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methyl]-4-oxobutanoic acid
CID 161016208
4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate
CID 57301748
(2R)-2-[(1-methyl-6-oxo-2-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 146596499

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 11482453) is (2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CC(C)(C)OC(=O)C[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is TWMRLCPQQCHIBH-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20O4/c1-15(2,3)19-13(16)10-12(14(17)18)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 264.32 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 11482453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).