4-methyl-2-[(oxan-3-ylamino)methyl]pentanoic acid

C12H23NO3 — CID 122127774

IUPAC4-methyl-2-[(oxan-3-ylamino)methyl]pentanoic acid
SMILESCC(C)CC(CNC1CCCOC1)C(=O)O
InChIInChI=1S/C12H23NO3/c1-9(2)6-10(12(14)15)7-13-11-4-3-5-16-8-11/h9-11,13H,3-8H2,1-2H3,(H,14,15)
InChIKeyHYCGQKWEDHOFIB-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.50
Rot. Bonds6

About 4-methyl-2-[(oxan-3-ylamino)methyl]pentanoic acid

4-methyl-2-[(oxan-3-ylamino)methyl]pentanoic acid (PubChem CID 122127774) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 4-methyl-2-[(oxan-3-ylamino)methyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[(oxan-3-ylamino)methyl]pentanoic acid
PubChem CID122127774
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name4-methyl-2-[(oxan-3-ylamino)methyl]pentanoic acid
SMILESCC(C)CC(CNC1CCCOC1)C(=O)O
InChIInChI=1S/C12H23NO3/c1-9(2)6-10(12(14)15)7-13-11-4-3-5-16-8-11/h9-11,13H,3-8H2,1-2H3,(H,14,15)
InChIKeyHYCGQKWEDHOFIB-UHFFFAOYSA-N
XLogP1.50
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-3-[(oxan-3-ylamino)methyl]hexan-1-ol
CID 115726077
N-(2-methylpropyl)-2-(oxan-3-ylamino)acetamide
CID 63363449
4-methyl-2-[(spiro[2.5]octan-6-ylamino)methyl]pentanoic acid
CID 122128027
2-[[(2-cyclopropylcyclopentyl)amino]methyl]-4-methylpentanoic acid
CID 122127965
4-methyl-2-[[[4-(2-methylbutan-2-yl)cyclohexyl]amino]methyl]pentanoic acid
CID 122127731
2-N,2-N-diethyl-1-N-(oxan-3-yl)propane-1,2-diamine
CID 115708721
4-methyl-2-[[[(2R)-oxolane-2-carbonyl]amino]methyl]pentanoic acid
CID 104855855
3-(oxan-3-ylamino)propanoic acid
CID 63363556
1-(oxan-3-ylamino)pentan-2-ol
CID 115719380
methyl 2-(oxan-3-ylamino)acetate
CID 63364006
4,4-dimethyl-1-(oxan-3-ylamino)pentan-2-ol
CID 115721192
tert-butyl N-[4-methyl-2-(oxan-3-ylamino)pentyl]carbamate
CID 103782948

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(oxan-3-ylamino)methyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[(oxan-3-ylamino)methyl]pentanoic acid (CID 122127774) is 4-methyl-2-[(oxan-3-ylamino)methyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[(oxan-3-ylamino)methyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[(oxan-3-ylamino)methyl]pentanoic acid is CC(C)CC(CNC1CCCOC1)C(=O)O.
What is the InChIKey of 4-methyl-2-[(oxan-3-ylamino)methyl]pentanoic acid?
The InChIKey is HYCGQKWEDHOFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-9(2)6-10(12(14)15)7-13-11-4-3-5-16-8-11/h9-11,13H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 4-methyl-2-[(oxan-3-ylamino)methyl]pentanoic acid?
4-methyl-2-[(oxan-3-ylamino)methyl]pentanoic acid has a molecular weight of 229.32 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(oxan-3-ylamino)methyl]pentanoic acid is sourced from PubChem (CID 122127774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).