5-[[4-(hydroxymethyl)oxan-4-yl]amino]-3,3-dimethyl-5-oxopentanoic acid

C13H23NO5 — CID 114169999

IUPAC5-[[4-(hydroxymethyl)oxan-4-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)NC1(CO)CCOCC1
InChIInChI=1S/C13H23NO5/c1-12(2,8-11(17)18)7-10(16)14-13(9-15)3-5-19-6-4-13/h15H,3-9H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyQIXAKHNNWTZSCF-UHFFFAOYSA-N
MW273.33 g/mol
LogP0.54
Rot. Bonds6

About 5-[[4-(hydroxymethyl)oxan-4-yl]amino]-3,3-dimethyl-5-oxopentanoic acid

5-[[4-(hydroxymethyl)oxan-4-yl]amino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 114169999) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is 5-[[4-(hydroxymethyl)oxan-4-yl]amino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[4-(hydroxymethyl)oxan-4-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID114169999
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Name5-[[4-(hydroxymethyl)oxan-4-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)NC1(CO)CCOCC1
InChIInChI=1S/C13H23NO5/c1-12(2,8-11(17)18)7-10(16)14-13(9-15)3-5-19-6-4-13/h15H,3-9H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyQIXAKHNNWTZSCF-UHFFFAOYSA-N
XLogP0.54
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(hydroxymethyl)oxan-4-yl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[[4-(hydroxymethyl)oxan-4-yl]amino]-3,3-dimethyl-5-oxopentanoic acid (CID 114169999) is 5-[[4-(hydroxymethyl)oxan-4-yl]amino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[4-(hydroxymethyl)oxan-4-yl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[4-(hydroxymethyl)oxan-4-yl]amino]-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)NC1(CO)CCOCC1.
What is the InChIKey of 5-[[4-(hydroxymethyl)oxan-4-yl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is QIXAKHNNWTZSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5/c1-12(2,8-11(17)18)7-10(16)14-13(9-15)3-5-19-6-4-13/h15H,3-9H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 5-[[4-(hydroxymethyl)oxan-4-yl]amino]-3,3-dimethyl-5-oxopentanoic acid?
5-[[4-(hydroxymethyl)oxan-4-yl]amino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 273.33 g/mol, XLogP of 0.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(hydroxymethyl)oxan-4-yl]amino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 114169999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).