4-methyl-2-[3-(oxolan-2-yl)propylamino]pentanoic acid

C13H25NO3 — CID 65162090

IUPAC4-methyl-2-[3-(oxolan-2-yl)propylamino]pentanoic acid
SMILESCC(C)CC(NCCCC1CCCO1)C(=O)O
InChIInChI=1S/C13H25NO3/c1-10(2)9-12(13(15)16)14-7-3-5-11-6-4-8-17-11/h10-12,14H,3-9H2,1-2H3,(H,15,16)
InChIKeyGXYNNTZCPIMZGA-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.03
Rot. Bonds8

About 4-methyl-2-[3-(oxolan-2-yl)propylamino]pentanoic acid

4-methyl-2-[3-(oxolan-2-yl)propylamino]pentanoic acid (PubChem CID 65162090) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-methyl-2-[3-(oxolan-2-yl)propylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[3-(oxolan-2-yl)propylamino]pentanoic acid
PubChem CID65162090
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name4-methyl-2-[3-(oxolan-2-yl)propylamino]pentanoic acid
SMILESCC(C)CC(NCCCC1CCCO1)C(=O)O
InChIInChI=1S/C13H25NO3/c1-10(2)9-12(13(15)16)14-7-3-5-11-6-4-8-17-11/h10-12,14H,3-9H2,1-2H3,(H,15,16)
InChIKeyGXYNNTZCPIMZGA-UHFFFAOYSA-N
XLogP2.03
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-(oxolan-2-ylmethylcarbamoylamino)pentanoic acid
CID 4037281
4-methyl-2-[2-(oxolan-2-yl)ethyl]pentanoic acid
CID 65162425
5-(oxolan-2-yl)-N-propan-2-ylpentan-1-amine
CID 65166491
3-methyl-2-[3-(oxolan-2-yl)propylcarbamoylamino]butanoic acid
CID 65159095
(2S)-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid
CID 30030430
(2R)-2-N-[3-(oxolan-2-yl)propyl]propane-1,2-diamine
CID 104868334
(2S)-2-(2-cyclohexylethylamino)-4-methylpentanoic acid
CID 122037122
4-methylsulfinyl-N-[3-(oxolan-2-yl)propyl]butan-2-amine
CID 104668694
N-[(1R)-1-cyclohexylethyl]-3-(oxolan-2-yl)propan-1-amine
CID 81385044
2,3-dimethyl-6-(oxolan-2-yl)hexanoic acid
CID 81007927
N-[3-(oxolan-2-yl)propyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 65163462
2-[[ethyl(oxolan-2-ylmethyl)carbamoyl]amino]-4-methylpentanoic acid
CID 61439565

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-(oxolan-2-yl)propylamino]pentanoic acid?
The IUPAC name of 4-methyl-2-[3-(oxolan-2-yl)propylamino]pentanoic acid (CID 65162090) is 4-methyl-2-[3-(oxolan-2-yl)propylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[3-(oxolan-2-yl)propylamino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[3-(oxolan-2-yl)propylamino]pentanoic acid is CC(C)CC(NCCCC1CCCO1)C(=O)O.
What is the InChIKey of 4-methyl-2-[3-(oxolan-2-yl)propylamino]pentanoic acid?
The InChIKey is GXYNNTZCPIMZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-10(2)9-12(13(15)16)14-7-3-5-11-6-4-8-17-11/h10-12,14H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 4-methyl-2-[3-(oxolan-2-yl)propylamino]pentanoic acid?
4-methyl-2-[3-(oxolan-2-yl)propylamino]pentanoic acid has a molecular weight of 243.35 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-(oxolan-2-yl)propylamino]pentanoic acid is sourced from PubChem (CID 65162090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).