(2S)-4-methyl-2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethyl]pentanoic acid

C18H26O4S — CID 10640775

IUPAC(2S)-4-methyl-2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethyl]pentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)[C@@H](Sc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H26O4S/c1-12(2)11-14(16(19)20)15(17(21)22-18(3,4)5)23-13-9-7-6-8-10-13/h6-10,12,14-15H,11H2,1-5H3,(H,19,20)/t14-,15-/m1/s1
InChIKeyNGAUTNHFQBYKQQ-HUUCEWRRSA-N
MW338.47 g/mol
LogP4.24
Rot. Bonds7

About (2S)-4-methyl-2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethyl]pentanoic acid

(2S)-4-methyl-2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethyl]pentanoic acid (PubChem CID 10640775) has the molecular formula C18H26O4S and a molecular weight of 338.47 g/mol. Its IUPAC name is (2S)-4-methyl-2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethyl]pentanoic acid
PubChem CID10640775
Molecular FormulaC18H26O4S
Molecular Weight338.47 g/mol
Exact Mass338.16
IUPAC Name(2S)-4-methyl-2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethyl]pentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)[C@@H](Sc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H26O4S/c1-12(2)11-14(16(19)20)15(17(21)22-18(3,4)5)23-13-9-7-6-8-10-13/h6-10,12,14-15H,11H2,1-5H3,(H,19,20)/t14-,15-/m1/s1
InChIKeyNGAUTNHFQBYKQQ-HUUCEWRRSA-N
XLogP4.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-4-methyl-2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethyl]pentanoic acid with MolForge

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Related Compounds

(2S)-2-[(1S)-1-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid
CID 57185526
(Z)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-6-phenylhex-5-enoic acid
CID 70187156
(2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 10634159
tert-butyl (2S,3S)-2-[3-(2-cyanopropan-2-yl)phenyl]sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoate
CID 10839981
4-O-benzyl 1-O-tert-butyl 3-(methylaminomethyl)-2-(2-methylpropyl)butanedioate
CID 54031190
(2S)-3-amino-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 87751195
4-O-tert-butyl 1-O-methyl (2R,3R)-3-(2-methylpropyl)-2-[[[(1R)-1-phenylethyl]amino]methyl]butanedioate
CID 11793998
tert-butyl 2-phenyl-6,6-bis(phenylsulfanyl)hexanoate
CID 11225065
4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid
CID 19087579
3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 155669884
(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoic acid
CID 70181169
(2S)-4-methyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-phenylbutan-2-yl]amino]pentanoic acid
CID 15172723

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethyl]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethyl]pentanoic acid (CID 10640775) is (2S)-4-methyl-2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethyl]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethyl]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethyl]pentanoic acid is CC(C)C[C@@H](C(=O)O)[C@@H](Sc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-4-methyl-2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethyl]pentanoic acid?
The InChIKey is NGAUTNHFQBYKQQ-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H26O4S/c1-12(2)11-14(16(19)20)15(17(21)22-18(3,4)5)23-13-9-7-6-8-10-13/h6-10,12,14-15H,11H2,1-5H3,(H,19,20)/t14-,15-/m1/s1.
What are the key properties of (2S)-4-methyl-2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethyl]pentanoic acid?
(2S)-4-methyl-2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethyl]pentanoic acid has a molecular weight of 338.47 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethyl]pentanoic acid is sourced from PubChem (CID 10640775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).