2-methyl-4-methylsulfanylbutanoic acid;2-methyl-5-oxo-5-phenylmethoxypentanoic acid;2-methyl-3-phenylpropanoic acid

C29H40O8S — CID 161484184

IUPAC2-methyl-4-methylsulfanylbutanoic acid;2-methyl-5-oxo-5-phenylmethoxypentanoic acid;2-methyl-3-phenylpropanoic acid
SMILESCC(CCC(=O)OCc1ccccc1)C(=O)O.CC(Cc1ccccc1)C(=O)O.CSCCC(C)C(=O)O
InChIInChI=1S/C13H16O4.C10H12O2.C6H12O2S/c1-10(13(15)16)7-8-12(14)17-9-11-5-3-2-4-6-11;1-8(10(11)12)7-9-5-3-2-4-6-9;1-5(6(7)8)3-4-9-2/h2-6,10H,7-9H2,1H3,(H,15,16);2-6,8H,7H2,1H3,(H,11,12);5H,3-4H2,1-2H3,(H,7,8)
InChIKeyWETKOKDMZMNPHE-UHFFFAOYSA-N
MW548.70 g/mol
LogP5.64
Rot. Bonds13

About 2-methyl-4-methylsulfanylbutanoic acid;2-methyl-5-oxo-5-phenylmethoxypentanoic acid;2-methyl-3-phenylpropanoic acid

2-methyl-4-methylsulfanylbutanoic acid;2-methyl-5-oxo-5-phenylmethoxypentanoic acid;2-methyl-3-phenylpropanoic acid (PubChem CID 161484184) has the molecular formula C29H40O8S and a molecular weight of 548.70 g/mol. Its IUPAC name is 2-methyl-4-methylsulfanylbutanoic acid;2-methyl-5-oxo-5-phenylmethoxypentanoic acid;2-methyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-methyl-4-methylsulfanylbutanoic acid;2-methyl-5-oxo-5-phenylmethoxypentanoic acid;2-methyl-3-phenylpropanoic acid
PubChem CID161484184
Molecular FormulaC29H40O8S
Molecular Weight548.70 g/mol
Exact Mass548.24
IUPAC Name2-methyl-4-methylsulfanylbutanoic acid;2-methyl-5-oxo-5-phenylmethoxypentanoic acid;2-methyl-3-phenylpropanoic acid
SMILESCC(CCC(=O)OCc1ccccc1)C(=O)O.CC(Cc1ccccc1)C(=O)O.CSCCC(C)C(=O)O
InChIInChI=1S/C13H16O4.C10H12O2.C6H12O2S/c1-10(13(15)16)7-8-12(14)17-9-11-5-3-2-4-6-11;1-8(10(11)12)7-9-5-3-2-4-6-9;1-5(6(7)8)3-4-9-2/h2-6,10H,7-9H2,1H3,(H,15,16);2-6,8H,7H2,1H3,(H,11,12);5H,3-4H2,1-2H3,(H,7,8)
InChIKeyWETKOKDMZMNPHE-UHFFFAOYSA-N
XLogP5.64
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.70
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-methyl-4-methylsulfanylbutanoic acid;2-methyl-5-oxo-5-phenylmethoxypentanoic acid;2-methyl-3-phenylpropanoic acid with MolForge

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Related Compounds

benzyl (4S)-4-fluoropentanoate
CID 162416936
(2S)-2-[[(2S)-5-oxo-5-phenylmethoxy-2-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 44890669
1-O-benzyl 4-O-(methylsulfanylmethyl) butanedioate
CID 71377302
(2S,3S)-2-amino-3-methyl-6-oxo-6-phenylmethoxyhexanoic acid
CID 70073990
benzyl 2-methylsulfanylacetate
CID 89146896
benzyl 5-hydroxy-4-methylpentanoate
CID 70002041
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
5-oxo-5-phenylmethoxy-2-(propan-2-yloxycarbonylamino)pentanoic acid
CID 143664209
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 67885918
5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18222932
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 145456915

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-methylsulfanylbutanoic acid;2-methyl-5-oxo-5-phenylmethoxypentanoic acid;2-methyl-3-phenylpropanoic acid?
The IUPAC name of 2-methyl-4-methylsulfanylbutanoic acid;2-methyl-5-oxo-5-phenylmethoxypentanoic acid;2-methyl-3-phenylpropanoic acid (CID 161484184) is 2-methyl-4-methylsulfanylbutanoic acid;2-methyl-5-oxo-5-phenylmethoxypentanoic acid;2-methyl-3-phenylpropanoic acid.
What is the SMILES notation for 2-methyl-4-methylsulfanylbutanoic acid;2-methyl-5-oxo-5-phenylmethoxypentanoic acid;2-methyl-3-phenylpropanoic acid?
The canonical SMILES for 2-methyl-4-methylsulfanylbutanoic acid;2-methyl-5-oxo-5-phenylmethoxypentanoic acid;2-methyl-3-phenylpropanoic acid is CC(CCC(=O)OCc1ccccc1)C(=O)O.CC(Cc1ccccc1)C(=O)O.CSCCC(C)C(=O)O.
What is the InChIKey of 2-methyl-4-methylsulfanylbutanoic acid;2-methyl-5-oxo-5-phenylmethoxypentanoic acid;2-methyl-3-phenylpropanoic acid?
The InChIKey is WETKOKDMZMNPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4.C10H12O2.C6H12O2S/c1-10(13(15)16)7-8-12(14)17-9-11-5-3-2-4-6-11;1-8(10(11)12)7-9-5-3-2-4-6-9;1-5(6(7)8)3-4-9-2/h2-6,10H,7-9H2,1H3,(H,15,16);2-6,8H,7H2,1H3,(H,11,12);5H,3-4H2,1-2H3,(H,7,8).
What are the key properties of 2-methyl-4-methylsulfanylbutanoic acid;2-methyl-5-oxo-5-phenylmethoxypentanoic acid;2-methyl-3-phenylpropanoic acid?
2-methyl-4-methylsulfanylbutanoic acid;2-methyl-5-oxo-5-phenylmethoxypentanoic acid;2-methyl-3-phenylpropanoic acid has a molecular weight of 548.70 g/mol, XLogP of 5.64, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-methylsulfanylbutanoic acid;2-methyl-5-oxo-5-phenylmethoxypentanoic acid;2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 161484184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).