(3R)-5-methyl-3-[2-[(1S)-2-methyl-1-phenylpropyl]sulfanyl-2-oxoethyl]hexanoic acid

C19H28O3S — CID 44640133

IUPAC(3R)-5-methyl-3-[2-[(1S)-2-methyl-1-phenylpropyl]sulfanyl-2-oxoethyl]hexanoic acid
SMILESCC(C)C[C@H](CC(=O)O)CC(=O)S[C@H](c1ccccc1)C(C)C
InChIInChI=1S/C19H28O3S/c1-13(2)10-15(11-17(20)21)12-18(22)23-19(14(3)4)16-8-6-5-7-9-16/h5-9,13-15,19H,10-12H2,1-4H3,(H,20,21)/t15-,19+/m1/s1
InChIKeyXBBGKZLPDWMOMG-BEFAXECRSA-N
MW336.50 g/mol
LogP5.17
Rot. Bonds9

About (3R)-5-methyl-3-[2-[(1S)-2-methyl-1-phenylpropyl]sulfanyl-2-oxoethyl]hexanoic acid

(3R)-5-methyl-3-[2-[(1S)-2-methyl-1-phenylpropyl]sulfanyl-2-oxoethyl]hexanoic acid (PubChem CID 44640133) has the molecular formula C19H28O3S and a molecular weight of 336.50 g/mol. Its IUPAC name is (3R)-5-methyl-3-[2-[(1S)-2-methyl-1-phenylpropyl]sulfanyl-2-oxoethyl]hexanoic acid.

Molecular Properties

Compound Name(3R)-5-methyl-3-[2-[(1S)-2-methyl-1-phenylpropyl]sulfanyl-2-oxoethyl]hexanoic acid
PubChem CID44640133
Molecular FormulaC19H28O3S
Molecular Weight336.50 g/mol
Exact Mass336.18
IUPAC Name(3R)-5-methyl-3-[2-[(1S)-2-methyl-1-phenylpropyl]sulfanyl-2-oxoethyl]hexanoic acid
SMILESCC(C)C[C@H](CC(=O)O)CC(=O)S[C@H](c1ccccc1)C(C)C
InChIInChI=1S/C19H28O3S/c1-13(2)10-15(11-17(20)21)12-18(22)23-19(14(3)4)16-8-6-5-7-9-16/h5-9,13-15,19H,10-12H2,1-4H3,(H,20,21)/t15-,19+/m1/s1
InChIKeyXBBGKZLPDWMOMG-BEFAXECRSA-N
XLogP5.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.50
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]hexanoic acid
CID 59855513
(3S)-3-[2-[carboxy(phenyl)methoxy]-2-oxoethyl]-5-methylhexanoic acid
CID 68950458
4-methyl-3-phenylpentanoic acid
CID 3249521
(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
5-methyl-3-(phenylmethoxycarbonylaminomethyl)hexanoic acid
CID 65495181
3-(2-methylpropoxy)-3-phenylpropanoic acid
CID 114988873
[(1R)-3-methyl-1-phenylbutyl] benzoate
CID 15503412
3-(aminomethyl)-5-methylhexanoic acid
CID 4715169
3-[[(2-chlorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65492460
3-methoxy-3-phenylpropanoic acid
CID 13379217
N-[(1S)-3-methyl-1-phenylbutyl]-3,3-diphenylpropanamide
CID 38003610

Frequently Asked Questions

What is the IUPAC name of (3R)-5-methyl-3-[2-[(1S)-2-methyl-1-phenylpropyl]sulfanyl-2-oxoethyl]hexanoic acid?
The IUPAC name of (3R)-5-methyl-3-[2-[(1S)-2-methyl-1-phenylpropyl]sulfanyl-2-oxoethyl]hexanoic acid (CID 44640133) is (3R)-5-methyl-3-[2-[(1S)-2-methyl-1-phenylpropyl]sulfanyl-2-oxoethyl]hexanoic acid.
What is the SMILES notation for (3R)-5-methyl-3-[2-[(1S)-2-methyl-1-phenylpropyl]sulfanyl-2-oxoethyl]hexanoic acid?
The canonical SMILES for (3R)-5-methyl-3-[2-[(1S)-2-methyl-1-phenylpropyl]sulfanyl-2-oxoethyl]hexanoic acid is CC(C)C[C@H](CC(=O)O)CC(=O)S[C@H](c1ccccc1)C(C)C.
What is the InChIKey of (3R)-5-methyl-3-[2-[(1S)-2-methyl-1-phenylpropyl]sulfanyl-2-oxoethyl]hexanoic acid?
The InChIKey is XBBGKZLPDWMOMG-BEFAXECRSA-N. The full InChI is InChI=1S/C19H28O3S/c1-13(2)10-15(11-17(20)21)12-18(22)23-19(14(3)4)16-8-6-5-7-9-16/h5-9,13-15,19H,10-12H2,1-4H3,(H,20,21)/t15-,19+/m1/s1.
What are the key properties of (3R)-5-methyl-3-[2-[(1S)-2-methyl-1-phenylpropyl]sulfanyl-2-oxoethyl]hexanoic acid?
(3R)-5-methyl-3-[2-[(1S)-2-methyl-1-phenylpropyl]sulfanyl-2-oxoethyl]hexanoic acid has a molecular weight of 336.50 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-methyl-3-[2-[(1S)-2-methyl-1-phenylpropyl]sulfanyl-2-oxoethyl]hexanoic acid is sourced from PubChem (CID 44640133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).