(2S)-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid

C16H22O5 — CID 58572945

IUPAC(2S)-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid
SMILESC[C@@H](Cc1ccc(OCC(=O)OC(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C16H22O5/c1-11(15(18)19)9-12-5-7-13(8-6-12)20-10-14(17)21-16(2,3)4/h5-8,11H,9-10H2,1-4H3,(H,18,19)/t11-/m0/s1
InChIKeyRRBWPDFCWJFDTP-NSHDSACASA-N
MW294.35 g/mol
LogP2.67
Rot. Bonds6

About (2S)-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid

(2S)-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid (PubChem CID 58572945) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2S)-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid
PubChem CID58572945
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name(2S)-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid
SMILESC[C@@H](Cc1ccc(OCC(=O)OC(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C16H22O5/c1-11(15(18)19)9-12-5-7-13(8-6-12)20-10-14(17)21-16(2,3)4/h5-8,11H,9-10H2,1-4H3,(H,18,19)/t11-/m0/s1
InChIKeyRRBWPDFCWJFDTP-NSHDSACASA-N
XLogP2.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid with MolForge

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Related Compounds

2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid
CID 19764531
ethane;fermium;3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-(oxomethylamino)propanoic acid
CID 166481792
tert-butyl 2-(4-butan-2-ylphenoxy)acetate
CID 18731020
(2S)-3-[4-(2-methoxy-2-oxoethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 59910020
tert-butyl 2-[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]acetate
CID 163650444
tert-butyl 2-[4-(2-aminoethyl)phenoxy]acetate
CID 14775456
tert-butyl 2-[4-[1,1-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate
CID 23023013
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723
ethane;2-methyl-3-(4-propoxyphenyl)propanoic acid
CID 144819636
tert-butyl 2-(4-formylphenoxy)acetate
CID 639902
(4-butan-2-ylphenyl)methyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate
CID 71073761

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid (CID 58572945) is (2S)-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid is C[C@@H](Cc1ccc(OCC(=O)OC(C)(C)C)cc1)C(=O)O.
What is the InChIKey of (2S)-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid?
The InChIKey is RRBWPDFCWJFDTP-NSHDSACASA-N. The full InChI is InChI=1S/C16H22O5/c1-11(15(18)19)9-12-5-7-13(8-6-12)20-10-14(17)21-16(2,3)4/h5-8,11H,9-10H2,1-4H3,(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid?
(2S)-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid is sourced from PubChem (CID 58572945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).