4-methyl-2-[(3-methylbutylamino)methyl]pentanoic acid

C12H25NO2 — CID 122127985

IUPAC4-methyl-2-[(3-methylbutylamino)methyl]pentanoic acid
SMILESCC(C)CCNCC(CC(C)C)C(=O)O
InChIInChI=1S/C12H25NO2/c1-9(2)5-6-13-8-11(12(14)15)7-10(3)4/h9-11,13H,5-8H2,1-4H3,(H,14,15)
InChIKeyQIIBWRLHEGQGFZ-UHFFFAOYSA-N
MW215.34 g/mol
LogP2.37
Rot. Bonds8

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

4-methyl-2-[(3-methylbutylamino)methyl]pentanoic acid (PubChem CID 122127985) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is 4-methyl-2-[(3-methylbutylamino)methyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[(3-methylbutylamino)methyl]pentanoic acid
PubChem CID122127985
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Name4-methyl-2-[(3-methylbutylamino)methyl]pentanoic acid
SMILESCC(C)CCNCC(CC(C)C)C(=O)O
InChIInChI=1S/C12H25NO2/c1-9(2)5-6-13-8-11(12(14)15)7-10(3)4/h9-11,13H,5-8H2,1-4H3,(H,14,15)
InChIKeyQIIBWRLHEGQGFZ-UHFFFAOYSA-N
XLogP2.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

alumane;4-methyl-2-(2-methylpropyl)pentanoic acid
CID 173457515
2-[(3-cyclohexylpropylamino)methyl]-4-methylpentanoic acid
CID 122128024
2-[[(4-bromothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122073012
(2R)-2-(fluoromethyl)-4-methylpentanoic acid
CID 129304901
2-[(adamantane-1-carbonylamino)methyl]-4-methylpentanoic acid
CID 119252787
2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]-4-methylpentanoic acid
CID 83113400
2-[[(4-chlorothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122073346
4-methyl-2-[[3-(6-methyl-3-pyridinyl)propylamino]methyl]pentanoic acid
CID 122127950
4-methyl-2-[[(1-phenylpyrazol-3-yl)methylamino]methyl]pentanoic acid
CID 122073188
2-[[4-(3,4-dichlorophenyl)butylamino]methyl]-4-methylpentanoic acid
CID 122127961
2-[(hex-5-en-2-ylamino)methyl]-4-methylpentanoic acid
CID 122127883
2-[(4,4-dimethylpentan-2-ylamino)methyl]-4-methylpentanoic acid
CID 122128173

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(3-methylbutylamino)methyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[(3-methylbutylamino)methyl]pentanoic acid (CID 122127985) is 4-methyl-2-[(3-methylbutylamino)methyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[(3-methylbutylamino)methyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[(3-methylbutylamino)methyl]pentanoic acid is CC(C)CCNCC(CC(C)C)C(=O)O.
What is the InChIKey of 4-methyl-2-[(3-methylbutylamino)methyl]pentanoic acid?
The InChIKey is QIIBWRLHEGQGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2/c1-9(2)5-6-13-8-11(12(14)15)7-10(3)4/h9-11,13H,5-8H2,1-4H3,(H,14,15).
What are the key properties of 4-methyl-2-[(3-methylbutylamino)methyl]pentanoic acid?
4-methyl-2-[(3-methylbutylamino)methyl]pentanoic acid has a molecular weight of 215.34 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(3-methylbutylamino)methyl]pentanoic acid is sourced from PubChem (CID 122127985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).