2-(3,5-dimethylhexanoylamino)-3-methylpentanoic acid

C14H27NO3 — CID 119211507

IUPAC2-(3,5-dimethylhexanoylamino)-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CC(C)CC(C)C)C(=O)O
InChIInChI=1S/C14H27NO3/c1-6-11(5)13(14(17)18)15-12(16)8-10(4)7-9(2)3/h9-11,13H,6-8H2,1-5H3,(H,15,16)(H,17,18)
InChIKeyZRPUAYHAQPWRDM-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.67
Rot. Bonds8

About 2-(3,5-dimethylhexanoylamino)-3-methylpentanoic acid

2-(3,5-dimethylhexanoylamino)-3-methylpentanoic acid (PubChem CID 119211507) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is 2-(3,5-dimethylhexanoylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name2-(3,5-dimethylhexanoylamino)-3-methylpentanoic acid
PubChem CID119211507
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name2-(3,5-dimethylhexanoylamino)-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CC(C)CC(C)C)C(=O)O
InChIInChI=1S/C14H27NO3/c1-6-11(5)13(14(17)18)15-12(16)8-10(4)7-9(2)3/h9-11,13H,6-8H2,1-5H3,(H,15,16)(H,17,18)
InChIKeyZRPUAYHAQPWRDM-UHFFFAOYSA-N
XLogP2.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-2-(3,4-dimethylpentanoylamino)-3-methylpentanoic acid
CID 119193969
(2S)-3-methyl-2-(3-methylpentanoylamino)butanoic acid
CID 104982198
2-[(2-fluoroacetyl)amino]-3-methylpentanoic acid
CID 139416074
2-(carboxyamino)-3-methylpentanoic acid
CID 19101858
3-hydroxy-2-(3-methylpentanoylamino)butanoic acid
CID 114873567
[2-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-2-oxoethyl]-trimethylazanium
CID 44551456
(2S,3S)-2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoic acid
CID 61173670
(2S,3S)-2-(3,3-dimethylbutanoylamino)-3-methylpentanoic acid
CID 30077393
3-methyl-2-[(2-methylsulfanylacetyl)amino]pentanoic acid
CID 43183431
3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]pentanoic acid
CID 61157730
2-[(5-amino-4-methylpentanoyl)amino]-3-methylpentanoic acid
CID 82011210
(2S)-3-methyl-2-(3-methylbutanoylamino)pentanamide
CID 87725663

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylhexanoylamino)-3-methylpentanoic acid?
The IUPAC name of 2-(3,5-dimethylhexanoylamino)-3-methylpentanoic acid (CID 119211507) is 2-(3,5-dimethylhexanoylamino)-3-methylpentanoic acid.
What is the SMILES notation for 2-(3,5-dimethylhexanoylamino)-3-methylpentanoic acid?
The canonical SMILES for 2-(3,5-dimethylhexanoylamino)-3-methylpentanoic acid is CCC(C)C(NC(=O)CC(C)CC(C)C)C(=O)O.
What is the InChIKey of 2-(3,5-dimethylhexanoylamino)-3-methylpentanoic acid?
The InChIKey is ZRPUAYHAQPWRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-6-11(5)13(14(17)18)15-12(16)8-10(4)7-9(2)3/h9-11,13H,6-8H2,1-5H3,(H,15,16)(H,17,18).
What are the key properties of 2-(3,5-dimethylhexanoylamino)-3-methylpentanoic acid?
2-(3,5-dimethylhexanoylamino)-3-methylpentanoic acid has a molecular weight of 257.37 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylhexanoylamino)-3-methylpentanoic acid is sourced from PubChem (CID 119211507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).