6-acetamido-5-hydroxy-7-(3-hydroxybutan-2-yl)-2-methyloxepane-2-carboxylic acid

C14H25NO6 — CID 91242842

IUPAC6-acetamido-5-hydroxy-7-(3-hydroxybutan-2-yl)-2-methyloxepane-2-carboxylic acid
SMILESCC(=O)NC1C(O)CCC(C)(C(=O)O)OC1C(C)C(C)O
InChIInChI=1S/C14H25NO6/c1-7(8(2)16)12-11(15-9(3)17)10(18)5-6-14(4,21-12)13(19)20/h7-8,10-12,16,18H,5-6H2,1-4H3,(H,15,17)(H,19,20)
InChIKeyZNTKWGBYYNHCBN-UHFFFAOYSA-N
MW303.36 g/mol
LogP-0.11
Rot. Bonds4

About 6-acetamido-5-hydroxy-7-(3-hydroxybutan-2-yl)-2-methyloxepane-2-carboxylic acid

6-acetamido-5-hydroxy-7-(3-hydroxybutan-2-yl)-2-methyloxepane-2-carboxylic acid (PubChem CID 91242842) has the molecular formula C14H25NO6 and a molecular weight of 303.36 g/mol. Its IUPAC name is 6-acetamido-5-hydroxy-7-(3-hydroxybutan-2-yl)-2-methyloxepane-2-carboxylic acid.

Molecular Properties

Compound Name6-acetamido-5-hydroxy-7-(3-hydroxybutan-2-yl)-2-methyloxepane-2-carboxylic acid
PubChem CID91242842
Molecular FormulaC14H25NO6
Molecular Weight303.36 g/mol
Exact Mass303.17
IUPAC Name6-acetamido-5-hydroxy-7-(3-hydroxybutan-2-yl)-2-methyloxepane-2-carboxylic acid
SMILESCC(=O)NC1C(O)CCC(C)(C(=O)O)OC1C(C)C(C)O
InChIInChI=1S/C14H25NO6/c1-7(8(2)16)12-11(15-9(3)17)10(18)5-6-14(4,21-12)13(19)20/h7-8,10-12,16,18H,5-6H2,1-4H3,(H,15,17)(H,19,20)
InChIKeyZNTKWGBYYNHCBN-UHFFFAOYSA-N
XLogP-0.11
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-(Acetylamino)-3-Methylbutyl]-2,5-Anhydro-3,4-Dideoxy-4-(Methoxycarbonyl)Pentonic Acid
CID 449201
N-Acetylneuraminic acid, methyl ester
CID 493589
Methyl sialic acid
CID 129711383
5-acetamido-3-ethyl-2-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 152972501
5-acetamido-2-fluoro-4-hydroxy-3-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 173747915
(3R,5S)-2-acetamido-7-[(1R)-1,2-dihydroxyethyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid
CID 134855721
(2S,4R,5R)-5-acetamido-2-hydroxy-4-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 134973055
(2R,4R,5R)-5-acetamido-4-hydroxy-2-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 138966654
N-[(3R,4R,5R,6S)-7-butanoyl-4,5,6-trihydroxy-2-oxooxepan-3-yl]acetamide
CID 18649719
N-[(3R,4R,5S,6S)-4,5,6-trihydroxy-2-oxo-7-propanoyloxepan-3-yl]acetamide
CID 18649720
[(3R,4R,5S,6S)-3-acetamido-4-acetyl-7-butanoyl-5,6-dihydroxy-2-oxooxepan-4-yl] acetate
CID 18649721
[(3R,4R,5R,6S)-3-acetamido-4-acetyl-5,6-dihydroxy-2-oxo-7-propanoyloxepan-4-yl] acetate
CID 18649722

Frequently Asked Questions

What is the IUPAC name of 6-acetamido-5-hydroxy-7-(3-hydroxybutan-2-yl)-2-methyloxepane-2-carboxylic acid?
The IUPAC name of 6-acetamido-5-hydroxy-7-(3-hydroxybutan-2-yl)-2-methyloxepane-2-carboxylic acid (CID 91242842) is 6-acetamido-5-hydroxy-7-(3-hydroxybutan-2-yl)-2-methyloxepane-2-carboxylic acid.
What is the SMILES notation for 6-acetamido-5-hydroxy-7-(3-hydroxybutan-2-yl)-2-methyloxepane-2-carboxylic acid?
The canonical SMILES for 6-acetamido-5-hydroxy-7-(3-hydroxybutan-2-yl)-2-methyloxepane-2-carboxylic acid is CC(=O)NC1C(O)CCC(C)(C(=O)O)OC1C(C)C(C)O.
What is the InChIKey of 6-acetamido-5-hydroxy-7-(3-hydroxybutan-2-yl)-2-methyloxepane-2-carboxylic acid?
The InChIKey is ZNTKWGBYYNHCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO6/c1-7(8(2)16)12-11(15-9(3)17)10(18)5-6-14(4,21-12)13(19)20/h7-8,10-12,16,18H,5-6H2,1-4H3,(H,15,17)(H,19,20).
What are the key properties of 6-acetamido-5-hydroxy-7-(3-hydroxybutan-2-yl)-2-methyloxepane-2-carboxylic acid?
6-acetamido-5-hydroxy-7-(3-hydroxybutan-2-yl)-2-methyloxepane-2-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of -0.11, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetamido-5-hydroxy-7-(3-hydroxybutan-2-yl)-2-methyloxepane-2-carboxylic acid is sourced from PubChem (CID 91242842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).