(3S)-3-[2-[carboxy(phenyl)methoxy]-2-oxoethyl]-5-methylhexanoic acid

C17H22O6 — CID 68950458

IUPAC(3S)-3-[2-[carboxy(phenyl)methoxy]-2-oxoethyl]-5-methylhexanoic acid
SMILESCC(C)C[C@@H](CC(=O)O)CC(=O)OC(C(=O)O)c1ccccc1
InChIInChI=1S/C17H22O6/c1-11(2)8-12(9-14(18)19)10-15(20)23-16(17(21)22)13-6-4-3-5-7-13/h3-7,11-12,16H,8-10H2,1-2H3,(H,18,19)(H,21,22)/t12-,16?/m0/s1
InChIKeyIWRIYVWEIGTWDP-HKALDPMFSA-N
MW322.36 g/mol
LogP2.88
Rot. Bonds9

About (3S)-3-[2-[carboxy(phenyl)methoxy]-2-oxoethyl]-5-methylhexanoic acid

(3S)-3-[2-[carboxy(phenyl)methoxy]-2-oxoethyl]-5-methylhexanoic acid (PubChem CID 68950458) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is (3S)-3-[2-[carboxy(phenyl)methoxy]-2-oxoethyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[2-[carboxy(phenyl)methoxy]-2-oxoethyl]-5-methylhexanoic acid
PubChem CID68950458
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name(3S)-3-[2-[carboxy(phenyl)methoxy]-2-oxoethyl]-5-methylhexanoic acid
SMILESCC(C)C[C@@H](CC(=O)O)CC(=O)OC(C(=O)O)c1ccccc1
InChIInChI=1S/C17H22O6/c1-11(2)8-12(9-14(18)19)10-15(20)23-16(17(21)22)13-6-4-3-5-7-13/h3-7,11-12,16H,8-10H2,1-2H3,(H,18,19)(H,21,22)/t12-,16?/m0/s1
InChIKeyIWRIYVWEIGTWDP-HKALDPMFSA-N
XLogP2.88
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]hexanoic acid
CID 59855513
6-[carboxy(phenyl)methoxy]-6-oxohexanoic acid
CID 101455883
(3R)-5-methyl-3-[2-[(1S)-2-methyl-1-phenylpropyl]sulfanyl-2-oxoethyl]hexanoic acid
CID 44640133
2-[9-[carboxy(phenyl)methoxy]-9-oxononanoyl]oxy-2-phenylacetic acid
CID 101455888
5-methyl-3-(phenylmethoxycarbonylaminomethyl)hexanoic acid
CID 65495181
(2R)-2-(2-hydroxy-2-phenylacetyl)oxy-2-phenylacetic acid
CID 54256901
[chloro(phenyl)methyl] 3-methylbutanoate
CID 172567471
1-methoxy-4-methyl-1-phenylpentan-2-one
CID 86204563
(3S)-3-(2-methylpropyl)-5-oxohexanoic acid;(3R)-3-(2-methylpropyl)-5-oxohexanoic acid;3-(2-methylpropyl)pentanedioic acid
CID 161158229
(3S)-5-methyl-3-[2-oxo-2-(2-phenylethylamino)ethyl]hexanoic acid
CID 126509470
2-hydroxy-4-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid
CID 122670721
(2-oxo-1-phenylbutyl) propanoate
CID 102378018

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[carboxy(phenyl)methoxy]-2-oxoethyl]-5-methylhexanoic acid?
The IUPAC name of (3S)-3-[2-[carboxy(phenyl)methoxy]-2-oxoethyl]-5-methylhexanoic acid (CID 68950458) is (3S)-3-[2-[carboxy(phenyl)methoxy]-2-oxoethyl]-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-[2-[carboxy(phenyl)methoxy]-2-oxoethyl]-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-[2-[carboxy(phenyl)methoxy]-2-oxoethyl]-5-methylhexanoic acid is CC(C)C[C@@H](CC(=O)O)CC(=O)OC(C(=O)O)c1ccccc1.
What is the InChIKey of (3S)-3-[2-[carboxy(phenyl)methoxy]-2-oxoethyl]-5-methylhexanoic acid?
The InChIKey is IWRIYVWEIGTWDP-HKALDPMFSA-N. The full InChI is InChI=1S/C17H22O6/c1-11(2)8-12(9-14(18)19)10-15(20)23-16(17(21)22)13-6-4-3-5-7-13/h3-7,11-12,16H,8-10H2,1-2H3,(H,18,19)(H,21,22)/t12-,16?/m0/s1.
What are the key properties of (3S)-3-[2-[carboxy(phenyl)methoxy]-2-oxoethyl]-5-methylhexanoic acid?
(3S)-3-[2-[carboxy(phenyl)methoxy]-2-oxoethyl]-5-methylhexanoic acid has a molecular weight of 322.36 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[carboxy(phenyl)methoxy]-2-oxoethyl]-5-methylhexanoic acid is sourced from PubChem (CID 68950458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).