3-methyl-5-(5-methylhexan-2-ylamino)-5-oxopentanoic acid

C13H25NO3 — CID 62966251

IUPAC3-methyl-5-(5-methylhexan-2-ylamino)-5-oxopentanoic acid
SMILESCC(C)CCC(C)NC(=O)CC(C)CC(=O)O
InChIInChI=1S/C13H25NO3/c1-9(2)5-6-11(4)14-12(15)7-10(3)8-13(16)17/h9-11H,5-8H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyISHFZUIVVVUGHT-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.43
Rot. Bonds8

About 3-methyl-5-(5-methylhexan-2-ylamino)-5-oxopentanoic acid

3-methyl-5-(5-methylhexan-2-ylamino)-5-oxopentanoic acid (PubChem CID 62966251) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-methyl-5-(5-methylhexan-2-ylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name3-methyl-5-(5-methylhexan-2-ylamino)-5-oxopentanoic acid
PubChem CID62966251
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name3-methyl-5-(5-methylhexan-2-ylamino)-5-oxopentanoic acid
SMILESCC(C)CCC(C)NC(=O)CC(C)CC(=O)O
InChIInChI=1S/C13H25NO3/c1-9(2)5-6-11(4)14-12(15)7-10(3)8-13(16)17/h9-11H,5-8H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyISHFZUIVVVUGHT-UHFFFAOYSA-N
XLogP2.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-5-oxo-5-(pentan-3-ylamino)pentanoic acid
CID 62966244
3-methyl-5-(7-methyloctylamino)-5-oxopentanoic acid
CID 62964548
4-amino-3-methyl-N-(6-methylheptan-2-yl)butanamide
CID 81087048
2-[[2-(5-methylhexan-2-ylamino)-2-oxoethyl]-propan-2-ylamino]acetic acid
CID 60839298
5-(3-methylpentanoylamino)hexanoic acid
CID 114873856
5-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 55156179
strontium;hydride;3-methylpentanedioic acid
CID 173490798
2-(5-methylhexan-2-ylamino)-2-oxoacetic acid
CID 63925332
3-(6-methylheptan-2-ylamino)-3-oxopropanoic acid
CID 62229876
5-[[ethyl(2-methylpropyl)carbamoyl]amino]-3-methyl-5-oxopentanoic acid
CID 62966207
(3S,5R)-5-amino-3,8-dimethylnonanoic acid
CID 125425710
5-[[1-(diethylamino)-1-oxopropan-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 62964214

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(5-methylhexan-2-ylamino)-5-oxopentanoic acid?
The IUPAC name of 3-methyl-5-(5-methylhexan-2-ylamino)-5-oxopentanoic acid (CID 62966251) is 3-methyl-5-(5-methylhexan-2-ylamino)-5-oxopentanoic acid.
What is the SMILES notation for 3-methyl-5-(5-methylhexan-2-ylamino)-5-oxopentanoic acid?
The canonical SMILES for 3-methyl-5-(5-methylhexan-2-ylamino)-5-oxopentanoic acid is CC(C)CCC(C)NC(=O)CC(C)CC(=O)O.
What is the InChIKey of 3-methyl-5-(5-methylhexan-2-ylamino)-5-oxopentanoic acid?
The InChIKey is ISHFZUIVVVUGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-9(2)5-6-11(4)14-12(15)7-10(3)8-13(16)17/h9-11H,5-8H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 3-methyl-5-(5-methylhexan-2-ylamino)-5-oxopentanoic acid?
3-methyl-5-(5-methylhexan-2-ylamino)-5-oxopentanoic acid has a molecular weight of 243.35 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(5-methylhexan-2-ylamino)-5-oxopentanoic acid is sourced from PubChem (CID 62966251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).