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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Related Compounds

[4-(hydroxymethyl)oxan-4-yl]carbamic acid
CID 68806059
3,3-dimethyl-5-[(1-methylcyclopentyl)amino]-5-oxopentanoic acid
CID 62934594
2-cyclopropyl-N-[4-(hydroxymethyl)oxan-4-yl]acetamide
CID 104630587
2-amino-N-[4-(hydroxymethyl)oxan-4-yl]-2-methylbutanamide
CID 106298541
2-amino-N-[4-(hydroxymethyl)oxan-4-yl]butanamide
CID 106298521
N-[4-(aminomethyl)oxan-4-yl]-3-methoxy-3-methylbutanamide
CID 106297328
3-amino-N-[4-(hydroxymethyl)oxan-4-yl]hexanamide
CID 114170265
2-bromo-N-[4-(hydroxymethyl)oxan-4-yl]propanamide
CID 106297187
N-[3-(hydroxymethyl)oxolan-3-yl]-2,2-dimethylpropanamide
CID 130949339
7-amino-N-[4-(hydroxymethyl)oxan-4-yl]heptanamide
CID 106298777
N-[4-(hydroxymethyl)oxan-4-yl]-2-methylsulfonylpropanamide
CID 104630382
N-[4-(hydroxymethyl)oxan-4-yl]-2-(2-methoxyethylsulfanyl)acetamide
CID 104630676

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).