5-(1-acetamido-3-methylbutyl)oxolane-2,4-dicarboxylic acid

C13H21NO6 — CID 70200724

IUPAC5-(1-acetamido-3-methylbutyl)oxolane-2,4-dicarboxylic acid
SMILESCC(=O)NC(CC(C)C)C1OC(C(=O)O)CC1C(=O)O
InChIInChI=1S/C13H21NO6/c1-6(2)4-9(14-7(3)15)11-8(12(16)17)5-10(20-11)13(18)19/h6,8-11H,4-5H2,1-3H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyMBDVCBOMGHPTKR-UHFFFAOYSA-N
MW287.31 g/mol
LogP0.48
Rot. Bonds6

About 5-(1-acetamido-3-methylbutyl)oxolane-2,4-dicarboxylic acid

5-(1-acetamido-3-methylbutyl)oxolane-2,4-dicarboxylic acid (PubChem CID 70200724) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is 5-(1-acetamido-3-methylbutyl)oxolane-2,4-dicarboxylic acid.

Molecular Properties

Compound Name5-(1-acetamido-3-methylbutyl)oxolane-2,4-dicarboxylic acid
PubChem CID70200724
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name5-(1-acetamido-3-methylbutyl)oxolane-2,4-dicarboxylic acid
SMILESCC(=O)NC(CC(C)C)C1OC(C(=O)O)CC1C(=O)O
InChIInChI=1S/C13H21NO6/c1-6(2)4-9(14-7(3)15)11-8(12(16)17)5-10(20-11)13(18)19/h6,8-11H,4-5H2,1-3H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyMBDVCBOMGHPTKR-UHFFFAOYSA-N
XLogP0.48
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[1-(Acetylamino)-3-Methylbutyl]-2,5-Anhydro-3,4-Dideoxy-4-(Methoxycarbonyl)Pentonic Acid
CID 449201
Acetylsialic acid
CID 129674688
acetyl-N-acetylneuraminic acid
CID 129681283
N-Acetylglycolylneuraminic acid
CID 129714376
acetyl-N-acetylneuraminic acid methyl ester
CID 129805958
Sialic acid carboxylic acid
CID 129878003
2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxybutanedioic acid
CID 123704941
N-acetyl-7,8-O-diacetyl neuraminic acid
CID 129690486
Glycolyl sialic acid
CID 129762541
5-(1-Acetamido-3-methylbutyl)-4-methoxycarbonyloxolane-2-carboxylic acid
CID 18669526
Dimethyl 5-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate
CID 18669665
dimethyl (2R,4R,5R)-5-[(1R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylate
CID 23563693

Frequently Asked Questions

What is the IUPAC name of 5-(1-acetamido-3-methylbutyl)oxolane-2,4-dicarboxylic acid?
The IUPAC name of 5-(1-acetamido-3-methylbutyl)oxolane-2,4-dicarboxylic acid (CID 70200724) is 5-(1-acetamido-3-methylbutyl)oxolane-2,4-dicarboxylic acid.
What is the SMILES notation for 5-(1-acetamido-3-methylbutyl)oxolane-2,4-dicarboxylic acid?
The canonical SMILES for 5-(1-acetamido-3-methylbutyl)oxolane-2,4-dicarboxylic acid is CC(=O)NC(CC(C)C)C1OC(C(=O)O)CC1C(=O)O.
What is the InChIKey of 5-(1-acetamido-3-methylbutyl)oxolane-2,4-dicarboxylic acid?
The InChIKey is MBDVCBOMGHPTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO6/c1-6(2)4-9(14-7(3)15)11-8(12(16)17)5-10(20-11)13(18)19/h6,8-11H,4-5H2,1-3H3,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 5-(1-acetamido-3-methylbutyl)oxolane-2,4-dicarboxylic acid?
5-(1-acetamido-3-methylbutyl)oxolane-2,4-dicarboxylic acid has a molecular weight of 287.31 g/mol, XLogP of 0.48, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-acetamido-3-methylbutyl)oxolane-2,4-dicarboxylic acid is sourced from PubChem (CID 70200724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).