5-acetyloxy-3-[(2-methyl-3-methylsulfonylpropanoyl)amino]-4-oxopentanoic acid

C12H19NO8S — CID 67577563

IUPAC5-acetyloxy-3-[(2-methyl-3-methylsulfonylpropanoyl)amino]-4-oxopentanoic acid
SMILESCC(=O)OCC(=O)C(CC(=O)O)NC(=O)C(C)CS(C)(=O)=O
InChIInChI=1S/C12H19NO8S/c1-7(6-22(3,19)20)12(18)13-9(4-11(16)17)10(15)5-21-8(2)14/h7,9H,4-6H2,1-3H3,(H,13,18)(H,16,17)
InChIKeyXYULFBBCEVDAAM-UHFFFAOYSA-N
MW337.35 g/mol
LogP-1.24
Rot. Bonds9

About 5-acetyloxy-3-[(2-methyl-3-methylsulfonylpropanoyl)amino]-4-oxopentanoic acid

5-acetyloxy-3-[(2-methyl-3-methylsulfonylpropanoyl)amino]-4-oxopentanoic acid (PubChem CID 67577563) has the molecular formula C12H19NO8S and a molecular weight of 337.35 g/mol. Its IUPAC name is 5-acetyloxy-3-[(2-methyl-3-methylsulfonylpropanoyl)amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-acetyloxy-3-[(2-methyl-3-methylsulfonylpropanoyl)amino]-4-oxopentanoic acid
PubChem CID67577563
Molecular FormulaC12H19NO8S
Molecular Weight337.35 g/mol
Exact Mass337.08
IUPAC Name5-acetyloxy-3-[(2-methyl-3-methylsulfonylpropanoyl)amino]-4-oxopentanoic acid
SMILESCC(=O)OCC(=O)C(CC(=O)O)NC(=O)C(C)CS(C)(=O)=O
InChIInChI=1S/C12H19NO8S/c1-7(6-22(3,19)20)12(18)13-9(4-11(16)17)10(15)5-21-8(2)14/h7,9H,4-6H2,1-3H3,(H,13,18)(H,16,17)
InChIKeyXYULFBBCEVDAAM-UHFFFAOYSA-N
XLogP-1.24
TPSA143.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 5-1.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(2-acetamido-3-hydroxybutanoyl)amino]-5-acetyloxy-4-oxopentanoic acid
CID 70087002
5-acetyloxy-3-(methoxycarbonylamino)-4-oxopentanoic acid
CID 70084468
5-(2-benzyl-3-phenylpropanoyl)oxy-3-[(3-benzylsulfonyl-2-methylpropanoyl)amino]-4-oxopentanoic acid
CID 70086229
4-acetamido-5-[[1-[(4-acetyloxy-1-carboxy-3-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 70084299
5-acetyloxy-3-[2-(carbamoylamino)propanoylamino]-4-oxopentanoic acid;naphthalene
CID 67578272
3-acetamido-5-acetyloxy-4-oxopentanoic acid;naphthalene
CID 70085689
5-acetyloxy-3-[[2-methyl-3-(3-phenylpropylsulfanyl)propanoyl]amino]-4-oxopentanoic acid
CID 70086489
5-acetyloxy-3-[(2-carbamoylcyclopentanecarbonyl)amino]-4-oxopentanoic acid
CID 70083722
5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 70083852
3-[2-[(2-acetamido-4-phenylbutanoyl)amino]propanoylamino]-5-acetyloxy-4-oxopentanoic acid;naphthalene
CID 70085404
5-(2-benzyl-3-phenylpropanoyl)oxy-3-[[3-(carboxymethylsulfanyl)-2-methylpropanoyl]amino]-4-oxopentanoic acid
CID 54048390
3-(1-methylsulfonylpropan-2-ylamino)butanoic acid
CID 64642625

Frequently Asked Questions

What is the IUPAC name of 5-acetyloxy-3-[(2-methyl-3-methylsulfonylpropanoyl)amino]-4-oxopentanoic acid?
The IUPAC name of 5-acetyloxy-3-[(2-methyl-3-methylsulfonylpropanoyl)amino]-4-oxopentanoic acid (CID 67577563) is 5-acetyloxy-3-[(2-methyl-3-methylsulfonylpropanoyl)amino]-4-oxopentanoic acid.
What is the SMILES notation for 5-acetyloxy-3-[(2-methyl-3-methylsulfonylpropanoyl)amino]-4-oxopentanoic acid?
The canonical SMILES for 5-acetyloxy-3-[(2-methyl-3-methylsulfonylpropanoyl)amino]-4-oxopentanoic acid is CC(=O)OCC(=O)C(CC(=O)O)NC(=O)C(C)CS(C)(=O)=O.
What is the InChIKey of 5-acetyloxy-3-[(2-methyl-3-methylsulfonylpropanoyl)amino]-4-oxopentanoic acid?
The InChIKey is XYULFBBCEVDAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO8S/c1-7(6-22(3,19)20)12(18)13-9(4-11(16)17)10(15)5-21-8(2)14/h7,9H,4-6H2,1-3H3,(H,13,18)(H,16,17).
What are the key properties of 5-acetyloxy-3-[(2-methyl-3-methylsulfonylpropanoyl)amino]-4-oxopentanoic acid?
5-acetyloxy-3-[(2-methyl-3-methylsulfonylpropanoyl)amino]-4-oxopentanoic acid has a molecular weight of 337.35 g/mol, XLogP of -1.24, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyloxy-3-[(2-methyl-3-methylsulfonylpropanoyl)amino]-4-oxopentanoic acid is sourced from PubChem (CID 67577563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).